SID51086062

ID: ALA1591106

Chembl Id: CHEMBL1591106

Cas Number: 1135227-03-0

PubChem CID: 24891955

Max Phase: Preclinical

Molecular Formula: C30H35ClN4O5S2

Molecular Weight: 594.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3cc4c(cc3s2)OCCO4)cc1.Cl

Standard InChI:  InChI=1S/C30H34N4O5S2.ClH/c1-4-33(21-22-9-6-5-7-10-22)41(36,37)24-13-11-23(12-14-24)29(35)34(16-8-15-32(2)3)30-31-25-19-26-27(20-28(25)40-30)39-18-17-38-26;/h5-7,9-14,19-20H,4,8,15-18,21H2,1-3H3;1H

Standard InChI Key:  YBQCGAZQAVUJNN-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: 594.76

Molecular Weight (Monoisotopic): 594.1971

AlogP: 4.88

#Rotatable Bonds: 11

Polar Surface Area: 92.28

Molecular Species: BASE

HBA: 8

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.30

CX LogP: 4.48

CX LogD: 2.59

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.24

Np Likeness Score: -2.04

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays