(S)-2-(4-((5-((1-(3-cyclopropylphenyl)ethyl)carbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)phenyl)-2-methylpropanoic acid

ID: ALA5284640

Max Phase: Preclinical

Molecular Formula: C33H36N2O3

Molecular Weight: 508.66

Names and Identifiers

Canonical SMILES:  Cc1c(C)n(Cc2ccc(C(C)(C)C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12

Standard InChI:  InChI=1S/C33H36N2O3/c1-20-22(3)35(19-23-9-14-28(15-10-23)33(4,5)32(37)38)30-16-13-27(18-29(20)30)31(36)34-21(2)25-7-6-8-26(17-25)24-11-12-24/h6-10,13-18,21,24H,11-12,19H2,1-5H3,(H,34,36)(H,37,38)/t21-/m0/s1

Standard InChI Key:  DVWSHWWLAFDNHD-NRFANRHFSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA5284640

   ---

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: 508.66

Molecular Weight (Monoisotopic): 508.2726

AlogP: 7.04

#Rotatable Bonds: 8

Polar Surface Area: 71.33

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.37

CX Basic pKa: ┄

CX LogP: 7.47

CX LogD: 4.56

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.27

Np Likeness Score: -0.95

References

1. Xu XT, Shi LY, Ban YJ, Luo BL, Zhu GF, Guo B, Tang L, Sang ZP, Wang JT..  (2023)  Design, synthesis and biological evaluation of cajanonic acid A analogues as potent PPAR γ antagonists.,  80  [PMID:36414176] [10.1016/j.bmcl.2022.129081]

Source

Source(1):

• Scientific Literature