ID: ALA4784940

Max Phase: Preclinical

Molecular Formula: C27H34N8O

Molecular Weight: 486.62

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)c1c(C)c2cnc(Nc3ccc4c(n3)CCN(CCN(C)C)C4)nc2n2cc(C(C)C)nc12

Standard InChI:  InChI=1S/C27H34N8O/c1-16(2)22-15-35-25-20(17(3)24(18(4)36)26(35)30-22)13-28-27(32-25)31-23-8-7-19-14-34(12-11-33(5)6)10-9-21(19)29-23/h7-8,13,15-16H,9-12,14H2,1-6H3,(H,28,29,31,32)

Standard InChI Key:  YSOMCCRHZLRXAQ-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: 486.62

Molecular Weight (Monoisotopic): 486.2856

AlogP: 3.97

#Rotatable Bonds: 7

Polar Surface Area: 91.55

Molecular Species: BASE

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.67

CX Basic pKa: 8.70

CX LogP: 2.90

CX LogD: 1.81

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.39

Np Likeness Score: -1.12

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