ID: ALA591935

Max Phase: Preclinical

Molecular Formula: C19H16N4O2S

Molecular Weight: 364.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(N)c2c(CSc3cccc(Oc4ccccc4)c3)coc2n1

Standard InChI:  InChI=1S/C19H16N4O2S/c20-17-16-12(10-24-18(16)23-19(21)22-17)11-26-15-8-4-7-14(9-15)25-13-5-2-1-3-6-13/h1-10H,11H2,(H4,20,21,22,23)

Standard InChI Key:  WYMZGIDITHNVHP-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: 364.43

Molecular Weight (Monoisotopic): 364.0994

AlogP: 4.47

#Rotatable Bonds: 5

Polar Surface Area: 100.19

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.24

CX LogP: 3.94

CX LogD: 3.94

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.50

Np Likeness Score: -0.82

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