ID: ALA4792101

Max Phase: Preclinical

Molecular Formula: C25H30N8O

Molecular Weight: 458.57

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)c1c(C)c2cnc(Nc3ccc(CN4CCNCC4)cn3)nc2n2cc(C(C)C)nc12

Standard InChI:  InChI=1S/C25H30N8O/c1-15(2)20-14-33-23-19(16(3)22(17(4)34)24(33)29-20)12-28-25(31-23)30-21-6-5-18(11-27-21)13-32-9-7-26-8-10-32/h5-6,11-12,14-15,26H,7-10,13H2,1-4H3,(H,27,28,30,31)

Standard InChI Key:  KSHZWPCJWQWIST-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: 458.57

Molecular Weight (Monoisotopic): 458.2543

AlogP: 3.46

#Rotatable Bonds: 6

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: 9.69

CX Basic pKa: 9.04

CX LogP: 2.04

CX LogD: 0.76

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.42

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