ID: ALA1424666

Max Phase: Preclinical

Molecular Formula: C29H32N4O3S

Molecular Weight: 516.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(N2CCN(C(=O)c3ccc4c(c3)NC(=O)C(CSCc3ccc(C)cc3)N4)CC2)cc1

Standard InChI:  InChI=1S/C29H32N4O3S/c1-20-3-5-21(6-4-20)18-37-19-27-28(34)31-26-17-22(7-12-25(26)30-27)29(35)33-15-13-32(14-16-33)23-8-10-24(36-2)11-9-23/h3-12,17,27,30H,13-16,18-19H2,1-2H3,(H,31,34)

Standard InChI Key:  BZSUTIFZFHIXFG-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: 516.67

Molecular Weight (Monoisotopic): 516.2195

AlogP: 4.63

#Rotatable Bonds: 7

Polar Surface Area: 73.91

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.47

CX Basic pKa: 3.99

CX LogP: 4.40

CX LogD: 4.40

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.48

Np Likeness Score: -1.20

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays