ID: ALA3823757

Max Phase: Preclinical

Molecular Formula: C34H26F2N6O4

Molecular Weight: 620.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1ccnc1/C=C1/C(=O)Nc2ccc(NC(=O)[C@H](NC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)c3ccccc3)cc21

Standard InChI:  InChI=1S/C34H26F2N6O4/c1-41-15-13-37-29(41)18-25-24-17-22(10-12-28(24)39-32(25)44)38-33(45)30(21-6-3-2-4-7-21)40-31(43)23-8-5-14-42(34(23)46)19-20-9-11-26(35)27(36)16-20/h2-18,30H,19H2,1H3,(H,38,45)(H,39,44)(H,40,43)/b25-18+/t30-/m1/s1

Standard InChI Key:  QKCQRPGKINNWFK-QYZZTEPHSA-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: 620.62

Molecular Weight (Monoisotopic): 620.1984

AlogP: 4.51

#Rotatable Bonds: 8

Polar Surface Area: 127.12

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.04

CX Basic pKa: 5.96

CX LogP: 3.73

CX LogD: 3.71

Aromatic Rings: 5

Heavy Atoms: 46

QED Weighted: 0.22

Np Likeness Score: -1.63

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