3-((4-(4-(((1-(2-chlorophenyl)ethoxy)carbonyl)amino)-3-methyl-2,5-dihydroisoxazol-5-yl)benzyl)thio)propanoic acid

ID: ALA5267020

Chembl Id: CHEMBL5267020

Max Phase: Preclinical

Molecular Formula: C23H25ClN2O5S

Molecular Weight: 476.98

Names and Identifiers

Canonical SMILES:  CC1=C(NC(=O)OC(C)c2ccccc2Cl)C(c2ccc(CSCCC(=O)O)cc2)ON1

Standard InChI:  InChI=1S/C23H25ClN2O5S/c1-14-21(25-23(29)30-15(2)18-5-3-4-6-19(18)24)22(31-26-14)17-9-7-16(8-10-17)13-32-12-11-20(27)28/h3-10,15,22,26H,11-13H2,1-2H3,(H,25,29)(H,27,28)

Standard InChI Key:  CTJAHKXIOWCYMK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5267020

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 476.98

Molecular Weight (Monoisotopic): 476.1173

AlogP: 5.34

#Rotatable Bonds: 9

Polar Surface Area: 96.89

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.34

CX Basic pKa: ┄

CX LogP: 4.20

CX LogD: 1.27

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.42

Np Likeness Score: -0.75

References

1. Meduri B, Pujar GV, Durai Ananda Kumar T, Akshatha HS, Sethu AK, Singh M, Kanagarla A, Mathew B..  (2021)  Lysophosphatidic acid (LPA) receptor modulators: Structural features and recent development.,  222  [PMID:34126459] [10.1016/j.ejmech.2021.113574]

Source

Source(1):

• Scientific Literature