ID: ALA3823307

Max Phase: Preclinical

Molecular Formula: C36H25F3N4O4

Molecular Weight: 634.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1Nc2ccc(NC(=O)[C@H](NC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)c3ccccc3)cc2/C1=C\c1ccc(F)cc1

Standard InChI:  InChI=1S/C36H25F3N4O4/c37-24-11-8-21(9-12-24)17-28-27-19-25(13-15-31(27)41-34(28)45)40-35(46)32(23-5-2-1-3-6-23)42-33(44)26-7-4-16-43(36(26)47)20-22-10-14-29(38)30(39)18-22/h1-19,32H,20H2,(H,40,46)(H,41,45)(H,42,44)/b28-17+/t32-/m1/s1

Standard InChI Key:  XYJXKPXDQLRLQG-HQVJFVNLSA-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: 634.61

Molecular Weight (Monoisotopic): 634.1828

AlogP: 5.92

#Rotatable Bonds: 8

Polar Surface Area: 109.30

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.09

CX Basic pKa:

CX LogP: 5.54

CX LogD: 5.54

Aromatic Rings: 5

Heavy Atoms: 47

QED Weighted: 0.18

Np Likeness Score: -1.55

References

1. Sestito S, Daniele S, Nesi G, Zappelli E, Di Maio D, Marinelli L, Digiacomo M, Lapucci A, Martini C, Novellino E, Rapposelli S..  (2016)  Locking PDK1 in DFG-out conformation through 2-oxo-indole containing molecules: Another tools to fight glioblastoma.,  118  [PMID:27123901] [10.1016/j.ejmech.2016.04.003]

Source

Source(1):

• Scientific Literature