ID: ALA1911378

Max Phase: Preclinical

Molecular Formula: C24H19N5O3

Molecular Weight: 425.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(-c2cc(-c3ccccc3)nc(N/N=C/c3cc([N+](=O)[O-])ccc3O)n2)cc1

Standard InChI:  InChI=1S/C24H19N5O3/c1-16-7-9-18(10-8-16)22-14-21(17-5-3-2-4-6-17)26-24(27-22)28-25-15-19-13-20(29(31)32)11-12-23(19)30/h2-15,30H,1H3,(H,26,27,28)/b25-15+

Standard InChI Key:  UGVZCUFTNQCSKG-MFKUBSTISA-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: 425.45

Molecular Weight (Monoisotopic): 425.1488

AlogP: 5.18

#Rotatable Bonds: 6

Polar Surface Area: 113.54

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.40

CX Basic pKa: 3.54

CX LogP: 6.77

CX LogD: 5.76

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.25

Np Likeness Score: -1.32

References

1. Corradi V, Mancini M, Santucci MA, Carlomagno T, Sanfelice D, Mori M, Vignaroli G, Falchi F, Manetti F, Radi M, Botta M..  (2011)  Computational techniques are valuable tools for the discovery of protein-protein interaction inhibitors: the 14-3-3σ case.,  21  (22): [PMID:21962576] [10.1016/j.bmcl.2011.09.011]

Source

Source(1):

• Scientific Literature