ID: ALA1834192

Max Phase: Preclinical

Molecular Formula: C22H23N3O3

Molecular Weight: 377.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4o3)cc2)C1

Standard InChI:  InChI=1S/C22H23N3O3/c1-14(26)23-17-10-7-16(13-17)22(27)25(2)18-11-8-15(9-12-18)21-24-19-5-3-4-6-20(19)28-21/h3-6,8-9,11-12,16-17H,7,10,13H2,1-2H3,(H,23,26)/t16-,17+/m1/s1

Standard InChI Key:  JMWPOZKRNXCSCZ-SJORKVTESA-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: 377.44

Molecular Weight (Monoisotopic): 377.1739

AlogP: 3.76

#Rotatable Bonds: 4

Polar Surface Area: 75.44

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.18

CX LogP: 2.44

CX LogD: 2.44

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.75

Np Likeness Score: -1.33

References

1. Kley JT, Mack J, Hamilton B, Scheuerer S, Redemann N..  (2011)  Discovery of BI 99179, a potent and selective inhibitor of type I fatty acid synthase with central exposure.,  21  (19): [PMID:21873051] [10.1016/j.bmcl.2011.07.083]

2.  (2017)  Cyclopentanecarboxamide derivatives, medicaments containing such compounds and their use, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data