(1S,3S)-3-(4-(4-(((4-chlorobenzyloxy)carbonylamino)methyl)-3-methylisoxazol-5-yl)phenoxy)cyclohexanecarboxylic acid

ID: ALA4476814

PubChem CID: 155153661

Max Phase: Preclinical

Molecular Formula: C26H27ClN2O6

Molecular Weight: 498.96

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cc2)c1CNC(=O)OCc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C26H27ClN2O6/c1-16-23(14-28-26(32)33-15-17-5-9-20(27)10-6-17)24(35-29-16)18-7-11-21(12-8-18)34-22-4-2-3-19(13-22)25(30)31/h5-12,19,22H,2-4,13-15H2,1H3,(H,28,32)(H,30,31)/t19-,22-/m0/s1

Standard InChI Key:  KQABZYOUYWUYDT-UGKGYDQZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4476814

   ---

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: 498.96

Molecular Weight (Monoisotopic): 498.1558

AlogP: 5.75

#Rotatable Bonds: 8

Polar Surface Area: 110.89

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.36

CX Basic pKa: 1.18

CX LogP: 4.79

CX LogD: 1.87

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.41

Np Likeness Score: -0.53

References

1. Abdel-Magid AF..  (2019)  Lysophosphatidic Acid Receptor 1 Antagonists for the Treatment of Fibrosis.,  10  (10): [PMID:31620221] [10.1021/acsmedchemlett.9b00429]

Source

Source(1):

• Scientific Literature