ID: ALA1731956

Max Phase: Preclinical

Molecular Formula: C31H33N5O3S

Molecular Weight: 555.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2csc(NC(C)c3nc4cc(C(=O)NCCCO)ccc4n3Cc3ccc(C)cc3)n2)cc1

Standard InChI:  InChI=1S/C31H33N5O3S/c1-20-5-7-22(8-6-20)18-36-28-14-11-24(30(38)32-15-4-16-37)17-26(28)34-29(36)21(2)33-31-35-27(19-40-31)23-9-12-25(39-3)13-10-23/h5-14,17,19,21,37H,4,15-16,18H2,1-3H3,(H,32,38)(H,33,35)

Standard InChI Key:  QOACVUFNMFINCK-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: 555.70

Molecular Weight (Monoisotopic): 555.2304

AlogP: 5.81

#Rotatable Bonds: 11

Polar Surface Area: 101.30

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.28

CX Basic pKa: 3.74

CX LogP: 5.22

CX LogD: 5.22

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.18

Np Likeness Score: -1.52

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays