ID: ALA4781009

Max Phase: Preclinical

Molecular Formula: C27H31N7O

Molecular Weight: 469.59

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n2cc(C3CCCC3)nc12

Standard InChI:  InChI=1S/C27H31N7O/c1-17-22-15-29-27(30-20-7-9-21(10-8-20)33-13-11-28-12-14-33)32-25(22)34-16-23(19-5-3-4-6-19)31-26(34)24(17)18(2)35/h7-10,15-16,19,28H,3-6,11-14H2,1-2H3,(H,29,30,32)

Standard InChI Key:  HWCSIGMWDASGSX-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: 469.59

Molecular Weight (Monoisotopic): 469.2590

AlogP: 4.60

#Rotatable Bonds: 5

Polar Surface Area: 87.45

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.91

CX LogP: 3.78

CX LogD: 2.26

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.41

Np Likeness Score: -1.01

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