ID: ALA196235

Max Phase: Preclinical

Molecular Formula: C13H10Cl2N4OS

Molecular Weight: 341.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1[nH]c2nc(N)nc(O)c2c1Sc1cc(Cl)cc(Cl)c1

Standard InChI:  InChI=1S/C13H10Cl2N4OS/c1-5-10(21-8-3-6(14)2-7(15)4-8)9-11(17-5)18-13(16)19-12(9)20/h2-4H,1H3,(H4,16,17,18,19,20)

Standard InChI Key:  UCKWWQJKSKXTDX-UHFFFAOYSA-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: 341.22

Molecular Weight (Monoisotopic): 339.9952

AlogP: 4.01

#Rotatable Bonds: 2

Polar Surface Area: 87.82

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.81

CX Basic pKa: 2.26

CX LogP: 4.25

CX LogD: 4.25

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.66

Np Likeness Score: -0.94

References

1. Gangjee A, Jain HD, Kisliuk RL..  (2005)  Novel 2-amino-4-oxo-5-arylthio-substituted-pyrrolo[2,3-d]pyrimidines as nonclassical antifolate inhibitors of thymidylate synthase.,  15  (9): [PMID:15837298] [10.1016/j.bmcl.2005.03.029]

Source

Source(1):

• Scientific Literature