4-(6-(1H-Indol-3-yl)pyridin-2-yl)-2-methylquinoline

ID: ALA4798567

Chembl Id: CHEMBL4798567

PubChem CID: 162674522

Max Phase: Preclinical

Molecular Formula: C23H17N3

Molecular Weight: 335.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(-c2cccc(-c3c[nH]c4ccccc34)n2)c2ccccc2n1

Standard InChI:  InChI=1S/C23H17N3/c1-15-13-18(16-7-3-5-10-21(16)25-15)22-11-6-12-23(26-22)19-14-24-20-9-4-2-8-17(19)20/h2-14,24H,1H3

Standard InChI Key:  AVGQTWOLZMJAPH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4798567

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 335.41

Molecular Weight (Monoisotopic): 335.1422

AlogP: 5.75

#Rotatable Bonds: 2

Polar Surface Area: 41.57

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.35

CX LogP: 5.21

CX LogD: 5.21

Aromatic Rings: 5

Heavy Atoms: 26

QED Weighted: 0.45

Np Likeness Score: -0.50

References

1. Pecnard S,Provot O,Levaique H,Bignon J,Askenatzis L,Saller F,Borgel D,Michallet S,Laisne MC,Lafanechère L,Alami M,Hamze A.  (2021)  Cyclic bridged analogs of isoCA-4: Design, synthesis and biological evaluation.,  209  [PMID:33038796] [10.1016/j.ejmech.2020.112873]

Source

Source(1):

• Scientific Literature