4-chloro-2-(4-{[(3,5-dimethoxy-4-methylbenzoyl)(3-phenylpropyl)amino]methyl}phenoxy)benzoic acid

ID: ALA3976876

PubChem CID: 66775301

Max Phase: Preclinical

Molecular Formula: C33H32ClNO6

Molecular Weight: 574.07

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)N(CCCc2ccccc2)Cc2ccc(Oc3cc(Cl)ccc3C(=O)O)cc2)cc(OC)c1C

Standard InChI:  InChI=1S/C33H32ClNO6/c1-22-29(39-2)18-25(19-30(22)40-3)32(36)35(17-7-10-23-8-5-4-6-9-23)21-24-11-14-27(15-12-24)41-31-20-26(34)13-16-28(31)33(37)38/h4-6,8-9,11-16,18-20H,7,10,17,21H2,1-3H3,(H,37,38)

Standard InChI Key:  JJDQTKSAYYDOHU-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3976876

   4-Chloro-2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]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: 574.07

Molecular Weight (Monoisotopic): 573.1918

AlogP: 7.43

#Rotatable Bonds: 12

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: 3.60

CX Basic pKa: ┄

CX LogP: 7.41

CX LogD: 4.07

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.19

Np Likeness Score: -0.81

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