ID: ALA4291082

Max Phase: Preclinical

Molecular Formula: C23H23N5OS

Molecular Weight: 417.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCSc1nc(NCc2ccccc2)c2ncc(=O)n(Cc3ccccc3)c2n1

Standard InChI:  InChI=1S/C23H23N5OS/c1-2-13-30-23-26-21(25-14-17-9-5-3-6-10-17)20-22(27-23)28(19(29)15-24-20)16-18-11-7-4-8-12-18/h3-12,15H,2,13-14,16H2,1H3,(H,25,26,27)

Standard InChI Key:  OOWSBQTXIBNMFO-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: 417.54

Molecular Weight (Monoisotopic): 417.1623

AlogP: 4.35

#Rotatable Bonds: 8

Polar Surface Area: 72.70

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.27

CX LogP: 5.40

CX LogD: 5.40

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.34

Np Likeness Score: -1.40

References

1. Li ZH, Zhao TQ, Liu XQ, Zhao B, Wang C, Geng PF, Cao YQ, Fu DJ, Jiang LP, Yu B, Liu HM..  (2018)  Synthesis and preliminary antiproliferative activity of new pteridin-7(8H)-one derivatives.,  143  [PMID:29113745] [10.1016/j.ejmech.2017.10.037]

Source

Source(1):

• Scientific Literature