ID: ALA1834187

Max Phase: Preclinical

Molecular Formula: C24H28N4O2

Molecular Weight: 404.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4[nH]3)cc2)C1

Standard InChI:  InChI=1S/C24H28N4O2/c1-15(2)23(29)25-18-11-8-17(14-18)24(30)28(3)19-12-9-16(10-13-19)22-26-20-6-4-5-7-21(20)27-22/h4-7,9-10,12-13,15,17-18H,8,11,14H2,1-3H3,(H,25,29)(H,26,27)/t17-,18+/m1/s1

Standard InChI Key:  UQPXZORKDJUTMK-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: 4.13

#Rotatable Bonds: 5

Polar Surface Area: 78.09

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.52

CX Basic pKa: 5.16

CX LogP: 3.62

CX LogD: 3.62

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.67

Np Likeness Score: -1.24

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