ID: ALA181855

Max Phase: Preclinical

Molecular Formula: C13H9Cl2NO3S

Molecular Weight: 330.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C13H9Cl2NO3S/c14-9-6-7-11(12(15)8-9)13(17)16-20(18,19)10-4-2-1-3-5-10/h1-8H,(H,16,17)

Standard InChI Key:  TXHQSKPOVJIXCS-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: 330.19

Molecular Weight (Monoisotopic): 328.9680

AlogP: 3.11

#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: 4.23

CX Basic pKa:

CX LogP: 3.63

CX LogD: 2.69

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.94

Np Likeness Score: -1.66

References

1. Mader MM, Shih C, Considine E, Dios AD, Grossman CS, Hipskind PA, Lin HS, Lobb KL, Lopez B, Lopez JE, Cabrejas LM, Richett ME, White WT, Cheung YY, Huang Z, Reilly JE, Dinn SR..  (2005)  Acyl sulfonamide anti-proliferatives. Part 2: activity of heterocyclic sulfonamide derivatives.,  15  (3): [PMID:15664824] [10.1016/j.bmcl.2004.11.041]

2. 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