ID: ALA5208300

Max Phase: Preclinical

Molecular Formula: C22H17F2N3O

Molecular Weight: 377.39

Representations

Canonical SMILES:  O=C(CCc1cccc(-c2cnc3[nH]ccc3c2)c1)Nc1cc(F)ccc1F

Standard InChI:  InChI=1S/C22H17F2N3O/c23-18-5-6-19(24)20(12-18)27-21(28)7-4-14-2-1-3-15(10-14)17-11-16-8-9-25-22(16)26-13-17/h1-3,5-6,8-13H,4,7H2,(H,25,26)(H,27,28)

Standard InChI Key:  OEHNTIZYMRZUTB-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: 377.39

Molecular Weight (Monoisotopic): 377.1340

AlogP: 5.08

#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: 11.69

CX Basic pKa: 3.13

CX LogP: 4.67

CX LogD: 4.67

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.51

Np Likeness Score: -1.43

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