ID: ALA4787909

Max Phase: Preclinical

Molecular Formula: C25H27N7O3

Molecular Weight: 473.54

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOC(=O)c1cn2c(n1)c(C(C)=O)c(C)c1cnc(Nc3ccc(N4CCNCC4)cc3)nc12

Standard InChI:  InChI=1S/C25H27N7O3/c1-4-35-24(34)20-14-32-22-19(15(2)21(16(3)33)23(32)29-20)13-27-25(30-22)28-17-5-7-18(8-6-17)31-11-9-26-10-12-31/h5-8,13-14,26H,4,9-12H2,1-3H3,(H,27,28,30)

Standard InChI Key:  RWVHATYIGCOGDP-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: 473.54

Molecular Weight (Monoisotopic): 473.2175

AlogP: 3.12

#Rotatable Bonds: 6

Polar Surface Area: 113.75

Molecular Species: BASE

HBA: 10

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.91

CX LogP: 2.53

CX LogD: 1.01

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.32

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