(1S,3S)-3-(2-methyl-6-(3-methyl-4-((phenylmethylsulfonamido)methyl)isoxazol-5-yl)pyridin-3-yloxy)cyclohexanecarboxylic acid

ID: ALA4472223

PubChem CID: 150336102

Max Phase: Preclinical

Molecular Formula: C25H29N3O6S

Molecular Weight: 499.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc(-c2onc(C)c2CNS(=O)(=O)Cc2ccccc2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1

Standard InChI:  InChI=1S/C25H29N3O6S/c1-16-21(14-26-35(31,32)15-18-7-4-3-5-8-18)24(34-28-16)22-11-12-23(17(2)27-22)33-20-10-6-9-19(13-20)25(29)30/h3-5,7-8,11-12,19-20,26H,6,9-10,13-15H2,1-2H3,(H,29,30)/t19-,20-/m0/s1

Standard InChI Key:  GQRZKZMCUXEIQI-PMACEKPBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4472223

   ---

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: 499.59

Molecular Weight (Monoisotopic): 499.1777

AlogP: 4.00

#Rotatable Bonds: 9

Polar Surface Area: 131.62

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.21

CX Basic pKa: 1.91

CX LogP: 2.52

CX LogD: -0.52

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.45

Np Likeness Score: -0.88

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