ID: ALA469664

Max Phase: Preclinical

Molecular Formula: C19H14Br2N2O3S

Molecular Weight: 510.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc(Br)cc1)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1

Standard InChI:  InChI=1S/C19H14Br2N2O3S/c20-14-4-8-16(9-5-14)22-19(24)13-2-1-3-18(12-13)27(25,26)23-17-10-6-15(21)7-11-17/h1-12,23H,(H,22,24)

Standard InChI Key:  SJJKUNDBFWUAQB-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: 510.21

Molecular Weight (Monoisotopic): 507.9092

AlogP: 5.26

#Rotatable Bonds: 5

Polar Surface Area: 75.27

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.70

CX Basic pKa:

CX LogP: 5.09

CX LogD: 4.94

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.49

Np Likeness Score: -1.73

References

1. Chopra V, Fox JH, Lieberman G, Dorsey K, Matson W, Waldmeier P, Housman DE, Kazantsev A, Young AB, Hersch S..  (2007)  A small-molecule therapeutic lead for Huntington's disease: preclinical pharmacology and efficacy of C2-8 in the R6/2 transgenic mouse.,  104  (42): [PMID:17925440] [10.1073/pnas.0707842104]

2. PubChem BioAssay data set, 

3. Choi SH, Quinti L, Kazantsev AG, Silverman RB..  (2012)  3-(N-arylsulfamoyl)benzamides, inhibitors of human sirtuin type 2 (SIRT2).,  22  (8): [PMID:22446090] [10.1016/j.bmcl.2012.02.089]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays