SID14742358

ID: ALA1304739

Chembl Id: CHEMBL1304739

Cas Number: 1035495-81-8

PubChem CID: 9551784

Max Phase: Preclinical

Molecular Formula: C16H24BrNOS

Molecular Weight: 278.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC[N+]12CCC(CC1)C(C(=O)c1cccs1)C2.[Br-]

Standard InChI:  InChI=1S/C16H24NOS.BrH/c1-2-3-8-17-9-6-13(7-10-17)14(12-17)16(18)15-5-4-11-19-15;/h4-5,11,13-14H,2-3,6-10,12H2,1H3;1H/q+1;/p-1

Standard InChI Key:  ZIASBROBARECDQ-UHFFFAOYSA-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: 278.44

Molecular Weight (Monoisotopic): 278.1573

AlogP: 3.59

#Rotatable Bonds: 5

Polar Surface Area: 17.07

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -0.94

CX LogD: -0.94

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.59

Np Likeness Score: -0.20

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays