ID: ALA1726052

Max Phase: Preclinical

Molecular Formula: C20H16BrClN2OS

Molecular Weight: 447.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc(-c2ccc(Cl)cc2)sc1C1(C)CC(c2ccccc2Br)=NO1

Standard InChI:  InChI=1S/C20H16BrClN2OS/c1-12-18(26-19(23-12)13-7-9-14(22)10-8-13)20(2)11-17(24-25-20)15-5-3-4-6-16(15)21/h3-10H,11H2,1-2H3

Standard InChI Key:  LBNCBMFXKHLLFM-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: 447.79

Molecular Weight (Monoisotopic): 445.9855

AlogP: 6.57

#Rotatable Bonds: 3

Polar Surface Area: 34.48

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.22

CX LogP: 6.24

CX LogD: 6.24

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.45

Np Likeness Score: -0.88

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays