Details of the Drug

General Information of Drug (ID: DMP9UHT)

Drug Name

CH4474

Synonyms

Methotrexate hydrate; Methotrexate hydrate(1:x); 133073-73-1; L-Amethopterin hydrate; Methotrexate monohydrate; UNII-84DMZ3IHO0; 84DMZ3IHO0; Antifolan hydrate; MTX hydrate; L-Glutamic acid, N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]- [CAS]; 6745-93-3; Methylaminopterin hydrate; MLS001401431; 4-Amino-10-methylfolic acid hydrate; SMR000449324; Methotrexate trihydrate; Abitrexate(Methotrexate)/; AC1Q5QR4; AC1L4WT9; MLS000758248; L-Amethopterin hydrate, 98%; C20H22N8O5.xH2O; SCHEMBL1230252

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
2

Molecular Weight

472.5

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

9

Hydrogen Bond Donor Count

6

Hydrogen Bond Acceptor Count

13

Chemical Identifiers

Formula: C20H24N8O6
IUPAC Name: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrate
Canonical SMILES: CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O.O
InChI: InChI=1S/C20H22N8O5.H2O/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30;/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27);1H2/t13-;/m0./s1
InChIKey: FPJYMUQSRFJSEW-ZOWNYOTGSA-N