ID: ALA3823242

Max Phase: Preclinical

Molecular Formula: C14H25O21P5

Molecular Weight: 684.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=P(O)(O)OC[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H]1OCc1ccccc1

Standard InChI:  InChI=1S/C14H25O21P5/c15-36(16,17)31-7-9-10(30-6-8-4-2-1-3-5-8)12(33-38(21,22)23)14(35-40(27,28)29)13(34-39(24,25)26)11(9)32-37(18,19)20/h1-5,9-14H,6-7H2,(H2,15,16,17)(H2,18,19,20)(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)/t9-,10+,11+,12+,13-,14-/m0/s1

Standard InChI Key:  UJRAVUJLRQRVSW-XOKHJRTDSA-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: 684.20

Molecular Weight (Monoisotopic): 683.9576

AlogP: -0.78

#Rotatable Bonds: 14

Polar Surface Area: 343.03

Molecular Species: ACID

HBA: 11

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.37

CX Basic pKa:

CX LogP: -2.04

CX LogD: -17.15

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.11

Np Likeness Score: 0.44

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