ID: ALA4779845

Max Phase: Preclinical

Molecular Formula: C27H32N8O

Molecular Weight: 484.61

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCC5(CCNC5)C4)cn3)nc2n2cc(C(C)C)nc12

Standard InChI:  InChI=1S/C27H32N8O/c1-16(2)21-13-35-24-20(17(3)23(18(4)36)25(35)31-21)12-30-26(33-24)32-22-6-5-19(11-29-22)34-10-8-27(15-34)7-9-28-14-27/h5-6,11-13,16,28H,7-10,14-15H2,1-4H3,(H,29,30,32,33)

Standard InChI Key:  RLSTVRSFIFFZGV-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: 484.61

Molecular Weight (Monoisotopic): 484.2699

AlogP: 4.24

#Rotatable Bonds: 5

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: 11.31

CX Basic pKa: 10.71

CX LogP: 2.44

CX LogD: -0.08

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.41

Np Likeness Score: -0.83

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