(1R,3S)-3-(6-Dimethylamino-hexanoylamino)-cyclopentanecarboxylic acid N-(4-benzooxazol-2-yl-phenyl)-N-methylamide

ID: ALA4574471

PubChem CID: 155564543

Max Phase: Preclinical

Molecular Formula: C28H37N5O3

Molecular Weight: 491.64

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H37N5O3/c1-32(2)18-8-4-7-17-29-28(35)30-22-14-11-21(19-22)27(34)33(3)23-15-12-20(13-16-23)26-31-24-9-5-6-10-25(24)36-26/h5-6,9-10,12-13,15-16,21-22H,4,7-8,11,14,17-19H2,1-3H3,(H2,29,30,35)/t21-,22+/m1/s1

Standard InChI Key:  NQMSCMXZUAGEGE-YADHBBJMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4574471

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 491.64

Molecular Weight (Monoisotopic): 491.2896

AlogP: 4.66

#Rotatable Bonds: 10

Polar Surface Area: 90.71

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.79

CX LogP: 3.37

CX LogD: 1.01

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.40

Np Likeness Score: -1.43

References

1.  (2017)  Cyclopentanecarboxamide derivatives, medicaments containing such compounds and their use, 

Source

Source(1):

• Patent Bioactivity Data