ID: ALA4782575

Max Phase: Preclinical

Molecular Formula: C25H28N8O2

Molecular Weight: 472.55

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)c1c(C)c2cnc(Nc3ccc(C(=O)N4CCNCC4)cn3)nc2n2cc(C(C)C)nc12

Standard InChI:  InChI=1S/C25H28N8O2/c1-14(2)19-13-33-22-18(15(3)21(16(4)34)23(33)29-19)12-28-25(31-22)30-20-6-5-17(11-27-20)24(35)32-9-7-26-8-10-32/h5-6,11-14,26H,7-10H2,1-4H3,(H,27,28,30,31)

Standard InChI Key:  OSBNRKPPJHLDGI-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: 472.55

Molecular Weight (Monoisotopic): 472.2335

AlogP: 3.10

#Rotatable Bonds: 5

Polar Surface Area: 117.41

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.89

CX Basic pKa: 7.78

CX LogP: 1.65

CX LogD: 1.35

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.43

Np Likeness Score: -1.14

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