6-chloro-3-((E)-3-((3-((E)-2-(7-chloroquinolin-2-yl)vinyl)phenyl)amino)-3-oxoprop-1-en-1-yl)-1Hindole-2-carboxylic acid

ID: ALA3809333

PubChem CID: 127043242

Max Phase: Preclinical

Molecular Formula: C29H19Cl2N3O3

Molecular Weight: 528.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)ccc12)Nc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1

Standard InChI:  InChI=1S/C29H19Cl2N3O3/c30-19-7-5-18-6-10-21(32-25(18)15-19)9-4-17-2-1-3-22(14-17)33-27(35)13-12-24-23-11-8-20(31)16-26(23)34-28(24)29(36)37/h1-16,34H,(H,33,35)(H,36,37)/b9-4+,13-12+

Standard InChI Key:  WCTYCLNQJSPOCO-IUZWSJCJSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3809333

   ---

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: 528.40

Molecular Weight (Monoisotopic): 527.0803

AlogP: 7.54

#Rotatable Bonds: 6

Polar Surface Area: 95.08

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.72

CX Basic pKa: 3.01

CX LogP: 6.72

CX LogD: 3.84

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.20

Np Likeness Score: -0.86

References

1. Chen H, Yang H, Wang Z, Xie X, Nan F..  (2016)  Discovery of 3-Substituted 1H-Indole-2-carboxylic Acid Derivatives as a Novel Class of CysLT1 Selective Antagonists.,  7  (3): [PMID:26985325] [10.1021/acsmedchemlett.5b00482]

Source

Source(1):

• Scientific Literature