7-((1R,2S,3R)-3-hydroxy-2-(3-(hydroxy(1-propylcyclobutyl)methyl)phenyl)-5-oxocyclopentyl)-N,N-dimethylhept-5-enamide

ID: ALA3985691

PubChem CID: 134157870

Max Phase: Preclinical

Molecular Formula: C28H41NO4

Molecular Weight: 455.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC1(C(O)c2cccc([C@H]3[C@H](O)CC(=O)[C@@H]3C/C=C\CCCC(=O)N(C)C)c2)CCC1

Standard InChI:  InChI=1S/C28H41NO4/c1-4-15-28(16-10-17-28)27(33)21-12-9-11-20(18-21)26-22(23(30)19-24(26)31)13-7-5-6-8-14-25(32)29(2)3/h5,7,9,11-12,18,22,24,26-27,31,33H,4,6,8,10,13-17,19H2,1-3H3/b7-5-/t22-,24+,26+,27?/m0/s1

Standard InChI Key:  HGSARQJYWQRMHV-UVCBDWHZSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3985691

   ---

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

Calculated Properties

Molecular Weight: 455.64

Molecular Weight (Monoisotopic): 455.3036

AlogP: 4.93

#Rotatable Bonds: 11

Polar Surface Area: 77.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.91

CX Basic pKa: ┄

CX LogP: 4.26

CX LogD: 4.26

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.37

Np Likeness Score: 1.11

References

1.  (2010)  Therapeutic compounds, 

Source

Source(1):

• Patent Bioactivity Data