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

ID: ALA3984953

PubChem CID: 134156710

Max Phase: Preclinical

Molecular Formula: C34H35NO6

Molecular Weight: 553.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)N(CCCc2ccccc2)Cc2ccc(Oc3c(C)cccc3C(=O)O)cc2)cc(OC)c1C

Standard InChI:  InChI=1S/C34H35NO6/c1-23-10-8-14-29(34(37)38)32(23)41-28-17-15-26(16-18-28)22-35(19-9-13-25-11-6-5-7-12-25)33(36)27-20-30(39-3)24(2)31(21-27)40-4/h5-8,10-12,14-18,20-21H,9,13,19,22H2,1-4H3,(H,37,38)

Standard InChI Key:  MMIKLSGTCPOTGT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   10.1418  -19.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 34 35  1  0
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  2 37  1  0
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 39 41  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3984953

   ---

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: 553.66

Molecular Weight (Monoisotopic): 553.2464

AlogP: 7.09

#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: 3.61

CX Basic pKa: ┄

CX LogP: 7.32

CX LogD: 3.98

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.20

Np Likeness Score: -0.68

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