ID: ALA4785079

Max Phase: Preclinical

Molecular Formula: C27H31N7O2

Molecular Weight: 485.59

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)c1c(C)c2cnc(Nc3ccc(N4CC5(CCOCC5)C4)cn3)nc2n2cc(C(C)C)nc12

Standard InChI:  InChI=1S/C27H31N7O2/c1-16(2)21-13-34-24-20(17(3)23(18(4)35)25(34)30-21)12-29-26(32-24)31-22-6-5-19(11-28-22)33-14-27(15-33)7-9-36-10-8-27/h5-6,11-13,16H,7-10,14-15H2,1-4H3,(H,28,29,31,32)

Standard InChI Key:  UQTOSACIYYZMNE-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: 485.59

Molecular Weight (Monoisotopic): 485.2539

AlogP: 4.67

#Rotatable Bonds: 5

Polar Surface Area: 97.54

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.04

CX Basic pKa: 4.77

CX LogP: 3.31

CX LogD: 3.31

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.41

Np Likeness Score: -0.91

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