methyl 2-(3-(((1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(3-(hydroxy(1-propylcyclobutyl)methyl)phenyl)cyclopentyl)methyl)phenoxy)acetate

ID: ALA3984132

PubChem CID: 58681363

Max Phase: Preclinical

Molecular Formula: C29H37ClO5

Molecular Weight: 501.06

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC1(C(O)c2cccc([C@@H]3[C@@H](Cc4cccc(OCC(=O)OC)c4)[C@H](Cl)C[C@H]3O)c2)CCC1

Standard InChI:  InChI=1S/C29H37ClO5/c1-3-11-29(12-6-13-29)28(33)21-9-5-8-20(16-21)27-23(24(30)17-25(27)31)15-19-7-4-10-22(14-19)35-18-26(32)34-2/h4-5,7-10,14,16,23-25,27-28,31,33H,3,6,11-13,15,17-18H2,1-2H3/t23-,24+,25+,27+,28?/m0/s1

Standard InChI Key:  KVYBNNFCMIKGKE-OPEUHZMVSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3984132

   methyl 2-[3-[[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methyl]phenoxy]acetate

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: 501.06

Molecular Weight (Monoisotopic): 500.2330

AlogP: 5.56

#Rotatable Bonds: 10

Polar Surface Area: 75.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.95

CX Basic pKa: ┄

CX LogP: 5.42

CX LogD: 5.42

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.33

Np Likeness Score: 0.73

References

1.  (2010)  Therapeutic compounds, 

Source

Source(1):

• Patent Bioactivity Data