ID: ALA1834189

Max Phase: Preclinical

Molecular Formula: C28H37N5O2

Molecular Weight: 475.64

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C28H37N5O2/c1-32(2)18-8-4-5-11-26(34)29-22-15-12-21(19-22)28(35)33(3)23-16-13-20(14-17-23)27-30-24-9-6-7-10-25(24)31-27/h6-7,9-10,13-14,16-17,21-22H,4-5,8,11-12,15,18-19H2,1-3H3,(H,29,34)(H,30,31)/t21-,22+/m1/s1

Standard InChI Key:  ZUMWOSBNAKTRNJ-YADHBBJMSA-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: 475.64

Molecular Weight (Monoisotopic): 475.2947

AlogP: 4.60

#Rotatable Bonds: 10

Polar Surface Area: 81.33

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.53

CX Basic pKa: 9.78

CX LogP: 3.56

CX LogD: 1.32

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.42

Np Likeness Score: -1.20

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