ID: ALA2407898

Max Phase: Preclinical

Molecular Formula: C28H26N4O2

Molecular Weight: 450.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c(c1)/C(=C\c1ccc3c(/C=C/c4ccc(CN(C)C)cc4)n[nH]c3c1)C(=O)N2

Standard InChI:  InChI=1S/C28H26N4O2/c1-32(2)17-19-6-4-18(5-7-19)9-12-26-22-11-8-20(15-27(22)31-30-26)14-24-23-16-21(34-3)10-13-25(23)29-28(24)33/h4-16H,17H2,1-3H3,(H,29,33)(H,30,31)/b12-9+,24-14+

Standard InChI Key:  UPAQROHCJDLJNE-JBFZHCRBSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 450.54

Molecular Weight (Monoisotopic): 450.2056

AlogP: 5.30

#Rotatable Bonds: 6

Polar Surface Area: 70.25

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.71

CX Basic pKa: 8.83

CX LogP: 4.95

CX LogD: 3.50

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.39

Np Likeness Score: -0.59

References

1. Laufer R, Forrest B, Li SW, Liu Y, Sampson P, Edwards L, Lang Y, Awrey DE, Mao G, Plotnikova O, Leung G, Hodgson R, Beletskaya I, Mason JM, Luo X, Wei X, Yao Y, Feher M, Ban F, Kiarash R, Green E, Mak TW, Pan G, Pauls HW..  (2013)  The discovery of PLK4 inhibitors: (E)-3-((1H-Indazol-6-yl)methylene)indolin-2-ones as novel antiproliferative agents.,  56  (15): [PMID:23829549] [10.1021/jm400380m]

Source

Source(1):

• Scientific Literature