ID: ALA3823151

Max Phase: Preclinical

Molecular Formula: C34H24F2N4O4S

Molecular Weight: 622.65

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/c1cccs1

Standard InChI:  InChI=1S/C34H24F2N4O4S/c35-27-12-10-20(16-28(27)36)19-40-14-4-9-24(34(40)44)31(41)39-30(21-6-2-1-3-7-21)33(43)37-22-11-13-29-25(17-22)26(32(42)38-29)18-23-8-5-15-45-23/h1-18,30H,19H2,(H,37,43)(H,38,42)(H,39,41)/b26-18-/t30-/m1/s1

Standard InChI Key:  WGOKMISFUVQCQO-KICLSGDVSA-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: 622.65

Molecular Weight (Monoisotopic): 622.1486

AlogP: 5.84

#Rotatable Bonds: 8

Polar Surface Area: 109.30

Molecular Species: NEUTRAL

HBA: 6

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: 5.31

CX LogD: 5.31

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.19

Np Likeness Score: -1.87

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