ID: ALA596672

Max Phase: Preclinical

Molecular Formula: C19H19N5O6S

Molecular Weight: 445.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(Sc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)oc2nc(N)nc(N)c12

Standard InChI:  InChI=1S/C19H19N5O6S/c1-8-13-14(20)23-19(21)24-16(13)30-18(8)31-10-4-2-9(3-5-10)15(27)22-11(17(28)29)6-7-12(25)26/h2-5,11H,6-7H2,1H3,(H,22,27)(H,25,26)(H,28,29)(H4,20,21,23,24)/t11-/m0/s1

Standard InChI Key:  FEZGMOSKDRYDFY-NSHDSACASA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 445.46

Molecular Weight (Monoisotopic): 445.1056

AlogP: 1.89

#Rotatable Bonds: 8

Polar Surface Area: 194.66

Molecular Species: ACID

HBA: 9

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.98

CX Basic pKa: 5.06

CX LogP: -0.18

CX LogD: -4.93

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.34

Np Likeness Score: -0.46

References

1. Gangjee A, Jain HD, Phan J, Guo X, Queener SF, Kisliuk RL..  (2010)  2,4-Diamino-5-methyl-6-substituted arylthio-furo[2,3-d]pyrimidines as novel classical and nonclassical antifolates as potential dual thymidylate synthase and dihydrofolate reductase inhibitors.,  18  (2): [PMID:20056546] [10.1016/j.bmc.2009.11.029]

Source

Source(1):

• Scientific Literature