SID51086241

ID: ALA1509229

Chembl Id: CHEMBL1509229

Cas Number: 1135203-34-7

PubChem CID: 24891992

Max Phase: Preclinical

Molecular Formula: C28H30ClN3O2S

Molecular Weight: 471.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2c1.Cl

Standard InChI:  InChI=1S/C28H29N3O2S.ClH/c1-4-20-11-16-24-25(19-20)34-28(29-24)31(18-8-17-30(2)3)27(33)23-14-12-22(13-15-23)26(32)21-9-6-5-7-10-21;/h5-7,9-16,19H,4,8,17-18H2,1-3H3;1H

Standard InChI Key:  IEZWOCMXODGOBQ-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

Calculated Properties

Molecular Weight: 471.63

Molecular Weight (Monoisotopic): 471.1980

AlogP: 5.69

#Rotatable Bonds: 9

Polar Surface Area: 53.51

Molecular Species: BASE

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.30

CX LogP: 6.25

CX LogD: 4.36

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.29

Np Likeness Score: -1.67

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays