ID: ALA609914

Max Phase: Preclinical

Molecular Formula: C17H19N5S

Molecular Weight: 325.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(Sc2cccc3c2CCCC3)[nH]c2nc(N)nc(N)c12

Standard InChI:  InChI=1S/C17H19N5S/c1-9-13-14(18)20-17(19)22-15(13)21-16(9)23-12-8-4-6-10-5-2-3-7-11(10)12/h4,6,8H,2-3,5,7H2,1H3,(H5,18,19,20,21,22)

Standard InChI Key:  FBIMYMYEDOXUHT-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: 325.44

Molecular Weight (Monoisotopic): 325.1361

AlogP: 3.46

#Rotatable Bonds: 2

Polar Surface Area: 93.61

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.35

CX Basic pKa: 8.36

CX LogP: 4.38

CX LogD: 3.40

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.67

Np Likeness Score: -0.58

References

1. Gangjee A, Lin X, Biondo LR, Queener SF..  (2010)  CoMFA analysis of tgDHFR and rlDHFR based on antifolates with 6-5 fused ring system using the all-orientation search (AOS) routine and a modified cross-validated r(2)-guided region selection (q(2)-GRS) routine and its initial application.,  18  (4): [PMID:20117005] [10.1016/j.bmc.2009.12.066]

Source

Source(1):

• Scientific Literature