ID: ALA5206983

Max Phase: Preclinical

Molecular Formula: C23H17F4N3O

Molecular Weight: 427.40

Representations

Canonical SMILES:  O=C(CCc1cccc(-c2cnc3[nH]ccc3c2)c1)Nc1cc(F)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C23H17F4N3O/c24-19-10-18(23(25,26)27)11-20(12-19)30-21(31)5-4-14-2-1-3-15(8-14)17-9-16-6-7-28-22(16)29-13-17/h1-3,6-13H,4-5H2,(H,28,29)(H,30,31)

Standard InChI Key:  OTQAIIWQMIXKSU-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: 427.40

Molecular Weight (Monoisotopic): 427.1308

AlogP: 5.96

#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: 13.44

CX Basic pKa: 3.13

CX LogP: 5.41

CX LogD: 5.41

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.39

Np Likeness Score: -1.31

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