ID: ALA4780277

Max Phase: Preclinical

Molecular Formula: C26H32N8O

Molecular Weight: 472.60

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCC(N(C)C)C4)cn3)nc2n2cc(C(C)C)nc12

Standard InChI:  InChI=1S/C26H32N8O/c1-15(2)21-14-34-24-20(16(3)23(17(4)35)25(34)29-21)12-28-26(31-24)30-22-8-7-18(11-27-22)33-10-9-19(13-33)32(5)6/h7-8,11-12,14-15,19H,9-10,13H2,1-6H3,(H,27,28,30,31)

Standard InChI Key:  JVMPHSVTHWBZJL-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: 472.60

Molecular Weight (Monoisotopic): 472.2699

AlogP: 4.19

#Rotatable Bonds: 6

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: 11.05

CX Basic pKa: 9.21

CX LogP: 3.14

CX LogD: 1.42

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.42

Np Likeness Score: -1.23

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