ID: ALA187192

Max Phase: Preclinical

Molecular Formula: C13H8BrCl2NO3S

Molecular Weight: 409.09

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NS(=O)(=O)c1cccc(Br)c1)c1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C13H8BrCl2NO3S/c14-8-2-1-3-10(6-8)21(19,20)17-13(18)11-5-4-9(15)7-12(11)16/h1-7H,(H,17,18)

Standard InChI Key:  NTPDQTIWAODSAB-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: 409.09

Molecular Weight (Monoisotopic): 406.8785

AlogP: 3.87

#Rotatable Bonds: 3

Polar Surface Area: 63.24

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.22

CX Basic pKa:

CX LogP: 4.40

CX LogD: 3.46

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.84

Np Likeness Score: -1.88

References

1. Lobb KL, Hipskind PA, Aikins JA, Alvarez E, Cheung YY, Considine EL, De Dios A, Durst GL, Ferritto R, Grossman CS, Giera DD, Hollister BA, Huang Z, Iversen PW, Law KL, Li T, Lin HS, Lopez B, Lopez JE, Cabrejas LM, McCann DJ, Molero V, Reilly JE, Richett ME, Shih C, Teicher B, Wikel JH, White WT, Mader MM..  (2004)  Acyl sulfonamide anti-proliferatives: benzene substituent structure-activity relationships for a novel class of antitumor agents.,  47  (22): [PMID:15481975] [10.1021/jm030594r]

Source

Source(1):

• Scientific Literature