ID: ALA4783539

Max Phase: Preclinical

Molecular Formula: C24H28N8O

Molecular Weight: 444.54

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n2cc(C(C)C)nc12

Standard InChI:  InChI=1S/C24H28N8O/c1-14(2)19-13-32-22-18(15(3)21(16(4)33)23(32)28-19)12-27-24(30-22)29-20-6-5-17(11-26-20)31-9-7-25-8-10-31/h5-6,11-14,25H,7-10H2,1-4H3,(H,26,27,29,30)

Standard InChI Key:  JAJXESNKQGDUIJ-UHFFFAOYSA-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: 444.54

Molecular Weight (Monoisotopic): 444.2386

AlogP: 3.46

#Rotatable Bonds: 5

Polar Surface Area: 100.34

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.04

CX Basic pKa: 8.86

CX LogP: 2.74

CX LogD: 1.26

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.45

Np Likeness Score: -1.06

References

1. Shi C,Wang Q,Liao X,Ge H,Huo G,Zhang L,Chen N,Zhai X,Hong Y,Wang L,Wang Z,Shi W,Mao Y,Yu J,Ke Y,Xia G.  (2020)  Discovery of a novel series of imidazo[1',2':1,6]pyrido[2,3-d]pyrimidin derivatives as potent cyclin-dependent kinase 4/6 inhibitors.,  193  [PMID:32200202] [10.1016/j.ejmech.2020.112239]

Source

Source(1):

• Scientific Literature