(1S,3S)-3-(6-(4-(((3-fluorobenzyloxy)carbonylamino)methyl)-3-methylisoxazol-5-yl)pyridin-3-yloxy)cyclohexanecarboxylic acid

ID: ALA4557434

PubChem CID: 155153676

Max Phase: Preclinical

Molecular Formula: C25H26FN3O6

Molecular Weight: 483.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)c1CNC(=O)OCc1cccc(F)c1

Standard InChI:  InChI=1S/C25H26FN3O6/c1-15-21(13-28-25(32)33-14-16-4-2-6-18(26)10-16)23(35-29-15)22-9-8-20(12-27-22)34-19-7-3-5-17(11-19)24(30)31/h2,4,6,8-10,12,17,19H,3,5,7,11,13-14H2,1H3,(H,28,32)(H,30,31)/t17-,19-/m0/s1

Standard InChI Key:  NEIDHRRNILCHGY-HKUYNNGSSA-N

Molfile:  

 
     RDKit          2D

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   19.1109   -4.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3987   -5.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6872   -4.8661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3981   -6.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9635   -4.5914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5140   -5.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 13  1  0
 16 19  1  0
 20 19  1  1
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  1 26  1  0
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 22 32  1  6
 32 33  2  0
 32 34  1  0
 30 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4557434

   ---

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: 483.50

Molecular Weight (Monoisotopic): 483.1806

AlogP: 4.63

#Rotatable Bonds: 8

Polar Surface Area: 123.78

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.08

CX Basic pKa: 1.14

CX LogP: 3.50

CX LogD: 0.39

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.48

Np Likeness Score: -0.93

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