ID: ALA5197951

Max Phase: Preclinical

Molecular Formula: C23H19F3N4O

Molecular Weight: 424.43

Representations

Canonical SMILES:  O=C(NCCc1cccc(-c2cnc3[nH]ccc3c2)c1)Nc1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C23H19F3N4O/c24-23(25,26)19-5-2-6-20(13-19)30-22(31)28-9-7-15-3-1-4-16(11-15)18-12-17-8-10-27-21(17)29-14-18/h1-6,8,10-14H,7,9H2,(H,27,29)(H2,28,30,31)

Standard InChI Key:  GKJPWYIRJTZHAI-UHFFFAOYSA-N

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

Properties

Molecular Weight: 424.43

Molecular Weight (Monoisotopic): 424.1511

AlogP: 5.61

#Rotatable Bonds: 5

Polar Surface Area: 69.81

Molecular Species: NEUTRAL

HBA: 2

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.32

CX Basic pKa: 3.13

CX LogP: 4.89

CX LogD: 4.89

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.39

Np Likeness Score: -1.40

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