ID: ALA3823622

Max Phase: Preclinical

Molecular Formula: C33H24F2N6O4

Molecular Weight: 606.59

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/c1ncc[nH]1

Standard InChI:  InChI=1S/C33H24F2N6O4/c34-25-10-8-19(15-26(25)35)18-41-14-4-7-22(33(41)45)30(42)40-29(20-5-2-1-3-6-20)32(44)38-21-9-11-27-23(16-21)24(31(43)39-27)17-28-36-12-13-37-28/h1-17,29H,18H2,(H,36,37)(H,38,44)(H,39,43)(H,40,42)/b24-17-/t29-/m1/s1

Standard InChI Key:  YJJQSVYIXFVOTA-DERLZNSQSA-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: 606.59

Molecular Weight (Monoisotopic): 606.1827

AlogP: 4.50

#Rotatable Bonds: 8

Polar Surface Area: 137.98

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.03

CX Basic pKa: 6.33

CX LogP: 3.50

CX LogD: 3.47

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.19

Np Likeness Score: -1.61

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