ID: ALA4778367

Max Phase: Preclinical

Molecular Formula: C25H29N7O

Molecular Weight: 443.56

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n2cc(C(C)C)nc12

Standard InChI:  InChI=1S/C25H29N7O/c1-15(2)21-14-32-23-20(16(3)22(17(4)33)24(32)29-21)13-27-25(30-23)28-18-5-7-19(8-6-18)31-11-9-26-10-12-31/h5-8,13-15,26H,9-12H2,1-4H3,(H,27,28,30)

Standard InChI Key:  DEVYXOKAXWLJRC-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: 443.56

Molecular Weight (Monoisotopic): 443.2434

AlogP: 4.07

#Rotatable Bonds: 5

Polar Surface Area: 87.45

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.91

CX LogP: 3.36

CX LogD: 1.84

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.45

Np Likeness Score: -1.05

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