ID: ALA1834183

Max Phase: Preclinical

Molecular Formula: C24H28N4O2

Molecular Weight: 404.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4n3C)cc2)C1

Standard InChI:  InChI=1S/C24H28N4O2/c1-4-22(29)25-18-12-9-17(15-18)24(30)27(2)19-13-10-16(11-14-19)23-26-20-7-5-6-8-21(20)28(23)3/h5-8,10-11,13-14,17-18H,4,9,12,15H2,1-3H3,(H,25,29)/t17-,18+/m1/s1

Standard InChI Key:  WBSRKIBZUNHAJK-MSOLQXFVSA-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: 404.51

Molecular Weight (Monoisotopic): 404.2212

AlogP: 3.90

#Rotatable Bonds: 5

Polar Surface Area: 67.23

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: 4.82

CX LogP: 3.30

CX LogD: 3.30

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.70

Np Likeness Score: -1.45

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