ID: ALA1824923

Max Phase: Preclinical

Molecular Formula: C15H13ClN2O2

Molecular Weight: 288.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)Nc1ccc(NC(=O)c2ccccc2Cl)cc1

Standard InChI:  InChI=1S/C15H13ClN2O2/c1-10(19)17-11-6-8-12(9-7-11)18-15(20)13-4-2-3-5-14(13)16/h2-9H,1H3,(H,17,19)(H,18,20)

Standard InChI Key:  PKIOTAHZAPIZMX-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: 288.73

Molecular Weight (Monoisotopic): 288.0666

AlogP: 3.55

#Rotatable Bonds: 3

Polar Surface Area: 58.20

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.91

CX LogD: 2.91

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.91

Np Likeness Score: -1.59

References

1. Brown ML, Aaron W, Austin RJ, Chong A, Huang T, Jiang B, Kaizerman JA, Lee G, Lucas BS, McMinn DL, Orf J, Rong M, Toteva MM, Xu G, Ye Q, Zhong W, Degraffenreid MR, Wickramasinghe D, Powers JP, Hungate R, Johnson MG..  (2011)  Discovery of amide replacements that improve activity and metabolic stability of a bis-amide smoothened antagonist hit.,  21  (18): [PMID:21840217] [10.1016/j.bmcl.2011.07.052]

Source

Source(1):

• Scientific Literature