ID: ALA3754043

Max Phase: Preclinical

Molecular Formula: C25H17ClN6OS

Molecular Weight: 484.97

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1sc2cc(Nc3ncnc4c3cnn4-c3ccccc3)ccc2n1Cc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C25H17ClN6OS/c26-17-8-6-16(7-9-17)14-31-21-11-10-18(12-22(21)34-25(31)33)30-23-20-13-29-32(24(20)28-15-27-23)19-4-2-1-3-5-19/h1-13,15H,14H2,(H,27,28,30)

Standard InChI Key:  LJFWYSRRACCPTG-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: 484.97

Molecular Weight (Monoisotopic): 484.0873

AlogP: 5.64

#Rotatable Bonds: 5

Polar Surface Area: 77.63

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.98

CX LogP: 5.77

CX LogD: 5.77

Aromatic Rings: 6

Heavy Atoms: 34

QED Weighted: 0.34

Np Likeness Score: -2.19

References

1. Abdou NS, Serya RAT, Esmat A, Tolba MF, Ismail NSM, Abouzid KAM.  (2015)  Synthesis and in vitro antiproliferative activity of novel pyrazolo[3,4-d]pyrimidine derivatives,  6  (8): [10.1039/C5MD00127G]

Source

Source(1):

• Scientific Literature