ID: ALA1985690

Max Phase: Preclinical

Molecular Formula: C27H32N4O3S2

Molecular Weight: 524.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCOc1ccc(C(C)(C)CC)cc1S(=O)(=O)Nc1ccc(-c2csc3ncnc(N)c23)cc1

Standard InChI:  InChI=1S/C27H32N4O3S2/c1-5-7-14-34-22-13-10-19(27(3,4)6-2)15-23(22)36(32,33)31-20-11-8-18(9-12-20)21-16-35-26-24(21)25(28)29-17-30-26/h8-13,15-17,31H,5-7,14H2,1-4H3,(H2,28,29,30)

Standard InChI Key:  KNWWRJAPDGOPBT-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: 524.71

Molecular Weight (Monoisotopic): 524.1916

AlogP: 6.61

#Rotatable Bonds: 10

Polar Surface Area: 107.20

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.01

CX Basic pKa: 4.08

CX LogP: 6.35

CX LogD: 5.92

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.23

Np Likeness Score: -1.55

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays