ID: ALA1938906

Max Phase: Preclinical

Molecular Formula: C15H17NO3S

Molecular Weight: 291.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1

Standard InChI:  InChI=1S/C15H17NO3S/c1-11-4-5-13(10-12(11)2)16-20(17,18)15-8-6-14(19-3)7-9-15/h4-10,16H,1-3H3

Standard InChI Key:  UTYRQPFZVAGFJY-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: 291.37

Molecular Weight (Monoisotopic): 291.0929

AlogP: 3.11

#Rotatable Bonds: 4

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.26

CX Basic pKa:

CX LogP: 3.33

CX LogD: 3.28

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.94

Np Likeness Score: -1.65

References

1. PubChem BioAssay data set, 

2. Walsh MJ, Brimacombe KR, Veith H, Bougie JM, Daniel T, Leister W, Cantley LC, Israelsen WJ, Vander Heiden MG, Shen M, Auld DS, Thomas CJ, Boxer MB..  (2011)  2-Oxo-N-aryl-1,2,3,4-tetrahydroquinoline-6-sulfonamides as activators of the tumor cell specific M2 isoform of pyruvate kinase.,  21  (21): [PMID:21958545] [10.1016/j.bmcl.2011.08.114]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays