ID: ALA4649135

Max Phase: Preclinical

Molecular Formula: C22H26F2N8O

Molecular Weight: 456.50

Molecule Type: Unknown

Representations

Canonical SMILES:  CCn1cnc2c(NCc3nc4ccc(F)c(F)c4[nH]3)nc(N3CCCC[C@H]3CCO)nc21

Standard InChI:  InChI=1S/C22H26F2N8O/c1-2-31-12-26-19-20(25-11-16-27-15-7-6-14(23)17(24)18(15)28-16)29-22(30-21(19)31)32-9-4-3-5-13(32)8-10-33/h6-7,12-13,33H,2-5,8-11H2,1H3,(H,27,28)(H,25,29,30)/t13-/m0/s1

Standard InChI Key:  HVFVQLFPRQYJTR-ZDUSSCGKSA-N

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

Properties

Molecular Weight: 456.50

Molecular Weight (Monoisotopic): 456.2198

AlogP: 3.35

#Rotatable Bonds: 7

Polar Surface Area: 107.78

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.60

CX Basic pKa: 5.58

CX LogP: 2.79

CX LogD: 2.78

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.39

Np Likeness Score: -1.27

References

1. Cheng W, Yang Z, Wang S, Li Y, Wei H, Tian X, Kan Q..  (2019)  Recent development of CDK inhibitors: An overview of CDK/inhibitor co-crystal structures.,  164  [PMID:30639897] [10.1016/j.ejmech.2019.01.003]

2. Lei P, Zhang J, Liao P, Ren C, Wang J, Wang Y..  (2022)  Current progress and novel strategies that target CDK12 for drug discovery.,  240  [PMID:35868123] [10.1016/j.ejmech.2022.114603]

Source

Source(1):

• Scientific Literature