SID49647885

ID: ALA1589425

Chembl Id: CHEMBL1589425

PubChem CID: 24747730

Max Phase: Preclinical

Molecular Formula: C28H39BrClNS

Molecular Weight: 457.15

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCC[N+](C)(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21.[Br-]

Standard InChI:  InChI=1S/C28H39ClNS.BrH/c1-4-5-6-7-8-9-10-13-20-30(2,3)21-14-16-24-25-15-11-12-17-27(25)31-28-19-18-23(29)22-26(24)28;/h11-12,15-19,22H,4-10,13-14,20-21H2,1-3H3;1H/q+1;/p-1/b24-16-;

Standard InChI Key:  DXLHUHJKEMQMBH-PNNXLEGYSA-M

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: 457.15

Molecular Weight (Monoisotopic): 456.2486

AlogP: 8.84

#Rotatable Bonds: 12

Polar Surface Area: 0.00

Molecular Species: ┄

HBA: 1

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.89

CX LogD: 4.89

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.19

Np Likeness Score: -0.18

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays