3-(3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl)-N-(4-methyl-3-(trifluoromethyl)phenyl)propenamide

ID: ALA5183704

Chembl Id: CHEMBL5183704

PubChem CID: 165412733

Max Phase: Preclinical

Molecular Formula: C24H20F3N3O

Molecular Weight: 423.44

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)CCc2cccc(-c3cnc4[nH]ccc4c3)c2)cc1C(F)(F)F

Standard InChI:  InChI=1S/C24H20F3N3O/c1-15-5-7-20(13-21(15)24(25,26)27)30-22(31)8-6-16-3-2-4-17(11-16)19-12-18-9-10-28-23(18)29-14-19/h2-5,7,9-14H,6,8H2,1H3,(H,28,29)(H,30,31)

Standard InChI Key:  MCCKGEPZYYKAEX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5183704

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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: 423.44

Molecular Weight (Monoisotopic): 423.1558

AlogP: 6.13

#Rotatable Bonds: 5

Polar Surface Area: 57.78

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.13

CX LogP: 5.78

CX LogD: 5.78

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: -1.21

References

1. Zhang XX, Xiao Y, Yan YY, Wang YM, Jiang H, Wu L, Shi JB, Liu XH..  (2022)  Discovery of the Novel 1H-Pyrrolo[2,3-b]pyridine Derivative as a Potent Type II CDK8 Inhibitor against Colorectal Cancer.,  65  (18.0): [PMID:36068975] [10.1021/acs.jmedchem.2c00820]

Source

Source(1):

• Scientific Literature