Dichloromethotrexate

CAS 528-74-5 MFCD00869289

化学结构图

528-74-5
SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1c(Cl)cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1Cl

化学属性

Mol. FormulaC20H20Cl2N8O5
Mol. Weight523.38

别名和识别编码

Chemical NameDichloromethotrexate
Synonym 3',5'-Dichloro-4-amino-4-deoxy-N(sup 10)-methylpteroglutamic acid 3',5'-Dichloroamethopterin 3',5'-Dichloromethotrexate 3',5'-dichloromethotrexate 3,5-dichloromethotrexate Amethopterin, 3',5'-dichloro- Dichloroamethopterin Dichloromethotrexate Methotrexate, dichloro- N-(3,5-Dichloro-4-((2,4-diamino-6-pteridinylmethyl)methylamino)benzoyl)glutamic acid N-(3,5-dichloro-4-((2,4-diamino-6-pteridinyl)methyl)methyl)methylaminobenzoylglutamic acid NCI-C04875 NSC 29630 NSC-29630
CAS Number528-74-5
Wiswesser Line NotationT66 BN DN GN JNJ CZ EZ H1N1&R BG FG DVMYVQ2VQ
Beilstein Registry Number0073523
InChIKeyMCEHFIXEKNKSRW-LBPRGKRZSA-N
PubChem Substance ID10713
InChIInChI=1S/C20H20Cl2N8O5/c1-30(7-9-6-25-17-14(26-9)16(23)28-20(24)29-17)15-10(21)4-8(5-11(15)22)18(33)27-12(19(34)35)2-3-13(31)32/h4-6,12H,2-3,7H2,1H3,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)/t12-/m0/s1
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安全信息

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 5850 mg/kg/26W-I
TOXIC EFFECTS :
   Tumorigenic - equivocal tumorigenic agent by RTECS criteria
   Lungs, Thorax, or Respiration - tumors
   Endocrine - adrenal cortex tumors
REFERENCE :
   CANCAR Cancer (Philadelphia).  (Lippincott/Harper, Journal Fulfillment
   Dept., 2350 Virginia Ave., Hagerstown, MD 21740)  V.1-    1948-
   Volume(issue)/page/year: 40,1935,1977

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 75 mg/kg/7W-I
TOXIC EFFECTS :
   Tumorigenic - equivocal tumorigenic agent by RTECS criteria
   Endocrine - tumors
   Endocrine - adrenal cortex tumors
REFERENCE :
   CANCAR Cancer (Philadelphia).  (Lippincott/Harper, Journal Fulfillment
   Dept., 2350 Virginia Ave., Hagerstown, MD 21740)  V.1-    1948-
   Volume(issue)/page/year: 40,1935,1977

RTECSMA1250000 
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intravenous
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 1021 mg/kg
TOXIC EFFECTS :
   Behavioral - excitement
   Behavioral - muscle weakness
   Behavioral - ataxia
REFERENCE :
   NTIS** National Technical Information Service.  (Springfield, VA 22161)
   Formerly U.S. Clearinghouse for Scientific & Technical Information.
   Volume(issue)/page/year: PB82-172644

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 655 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   NCISP* National Cancer Institute Screening Program Data Summary,
   Developmental Therapeutics Program. (Bethesda, MD 20205)
   Volume(issue)/page/year: JAN1986

TYPE OF TEST            : Mutation in microorganisms
TEST SYSTEM             : Bacteria - Salmonella typhimurium
DOSE/DURATION           : 1 mg/plate
REFERENCE :
   ENMUDM Environmental Mutagenesis.  (New York, NY)  V.1-9, 1979-87.  For
   publisher information, see EMMUEG.  Volume(issue)/page/year: 5(Suppl
   1),3,1983

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - mouse
DOSE                    : 500 mg/kg
SEX/DURATION            : female 9 day(s) after conception
TOXIC EFFECTS :
   Reproductive - Fertility - post-implantation mortality (e.g. dead and/or
   resorbed implants per total number of implants)
   Reproductive - Effects on Newborn - live birth index (measured after birth)
   Reproductive - Effects on Newborn - viability index (e.g., # alive at day 4
   per # born alive)
REFERENCE :
   TCMUD8 Teratogenesis, Carcinogenesis, and Mutagenesis.  (Alan R. Liss, Inc.,
   41 E. 11th St., New York, NY 10003)  V.1-    1980- Volume(issue)/page/year:
   7,7,1987

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - mouse
DOSE                    : 500 mg/kg
SEX/DURATION            : female 9 day(s) after conception
TOXIC EFFECTS :
   Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight
   gain)
REFERENCE :
   TCMUD8 Teratogenesis, Carcinogenesis, and Mutagenesis.  (Alan R. Liss, Inc.,
   41 E. 11th St., New York, NY 10003)  V.1-    1980- Volume(issue)/page/year:
   7,7,1987

系列性分类

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