ID: ALA4791259

Max Phase: Preclinical

Molecular Formula: C23H25N7O

Molecular Weight: 415.50

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)c1c(C)c2cnc(Nc3ccc4c(n3)CCNC4)nc2n2cc(C(C)C)nc12

Standard InChI:  InChI=1S/C23H25N7O/c1-12(2)18-11-30-21-16(13(3)20(14(4)31)22(30)27-18)10-25-23(29-21)28-19-6-5-15-9-24-8-7-17(15)26-19/h5-6,10-12,24H,7-9H2,1-4H3,(H,25,26,28,29)

Standard InChI Key:  HKKFFWNWVBAQRC-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: 415.50

Molecular Weight (Monoisotopic): 415.2121

AlogP: 3.70

#Rotatable Bonds: 4

Polar Surface Area: 97.10

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.65

CX Basic pKa: 8.56

CX LogP: 2.55

CX LogD: 1.56

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.49

Np Likeness Score: -0.76

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