ID: ALA4786042

Max Phase: Preclinical

Molecular Formula: C28H33N7O

Molecular Weight: 483.62

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n2cc(C3CCCCC3)nc12

Standard InChI:  InChI=1S/C28H33N7O/c1-18-23-16-30-28(31-21-8-10-22(11-9-21)34-14-12-29-13-15-34)33-26(23)35-17-24(20-6-4-3-5-7-20)32-27(35)25(18)19(2)36/h8-11,16-17,20,29H,3-7,12-15H2,1-2H3,(H,30,31,33)

Standard InChI Key:  SSQHDFZENWGTNQ-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: 483.62

Molecular Weight (Monoisotopic): 483.2747

AlogP: 4.99

#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: 4.23

CX LogD: 2.71

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.39

Np Likeness Score: -0.99

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