4'-{[(3,4-dimethoxybenzoyl)(3-phenylpropyl)amino]methyl}-2-biphenylcarboxylic acid

ID: ALA3979511

PubChem CID: 66774362

Max Phase: Preclinical

Molecular Formula: C32H31NO5

Molecular Weight: 509.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)N(CCCc2ccccc2)Cc2ccc(-c3ccccc3C(=O)O)cc2)cc1OC

Standard InChI:  InChI=1S/C32H31NO5/c1-37-29-19-18-26(21-30(29)38-2)31(34)33(20-8-11-23-9-4-3-5-10-23)22-24-14-16-25(17-15-24)27-12-6-7-13-28(27)32(35)36/h3-7,9-10,12-19,21H,8,11,20,22H2,1-2H3,(H,35,36)

Standard InChI Key:  DDEOBBIJYKLCBQ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3979511

   2-[4-[[(3,4-Dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 509.60

Molecular Weight (Monoisotopic): 509.2202

AlogP: 6.34

#Rotatable Bonds: 11

Polar Surface Area: 76.07

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.68

CX Basic pKa: ┄

CX LogP: 6.44

CX LogD: 3.13

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.26

Np Likeness Score: -0.77

References

1. Terakado M, Suzuki H, Hashimura K, Tanaka M, Ueda H, Kohno H, Fujimoto T, Saga H, Nakade S, Habashita H, Takaoka Y, Seko T..  (2016)  Discovery of ONO-7300243 from a Novel Class of Lysophosphatidic Acid Receptor 1 Antagonists: From Hit to Lead.,  7  (10): [PMID:27774128] [10.1021/acsmedchemlett.6b00225]

Source

Source(1):

• Scientific Literature