ID: ALA4792839

Max Phase: Preclinical

Molecular Formula: C27H30N8O2

Molecular Weight: 498.59

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n2cc(C(=O)N3CCCC3)nc12

Standard InChI:  InChI=1S/C27H30N8O2/c1-17-21-15-29-27(30-19-5-7-20(8-6-19)33-13-9-28-10-14-33)32-24(21)35-16-22(26(37)34-11-3-4-12-34)31-25(35)23(17)18(2)36/h5-8,15-16,28H,3-4,9-14H2,1-2H3,(H,29,30,32)

Standard InChI Key:  HHCHQSDJGQGHPG-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: 498.59

Molecular Weight (Monoisotopic): 498.2492

AlogP: 3.18

#Rotatable Bonds: 5

Polar Surface Area: 107.76

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.91

CX LogP: 2.07

CX LogD: 0.55

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.40

Np Likeness Score: -1.27

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