2-(4'-((3,4,5-trimethoxy-N-(3-phenylpropyl)benzamido)methyl)-[1,1'-biphenyl]-2-yl)acetic acid

ID: ALA5272430

Chembl Id: CHEMBL5272430

Max Phase: Preclinical

Molecular Formula: C34H35NO6

Molecular Weight: 553.66

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)N(CCCc2ccccc2)Cc2ccc(-c3ccccc3CC(=O)O)cc2)cc(OC)c1OC

Standard InChI:  InChI=1S/C34H35NO6/c1-39-30-20-28(21-31(40-2)33(30)41-3)34(38)35(19-9-12-24-10-5-4-6-11-24)23-25-15-17-26(18-16-25)29-14-8-7-13-27(29)22-32(36)37/h4-8,10-11,13-18,20-21H,9,12,19,22-23H2,1-3H3,(H,36,37)

Standard InChI Key:  ZAFJIQGXTLUSSN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5272430

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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: 553.66

Molecular Weight (Monoisotopic): 553.2464

AlogP: 6.28

#Rotatable Bonds: 13

Polar Surface Area: 85.30

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.63

CX Basic pKa: ┄

CX LogP: 6.27

CX LogD: 3.57

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.21

Np Likeness Score: -0.50

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