ID: ALA3103130

Max Phase: Preclinical

Molecular Formula: C22H22N2O4

Molecular Weight: 378.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(C(=O)N1CCC(Cc2ccccc2)CC1)c1c[nH]c2cc(O)c(O)cc12

Standard InChI:  InChI=1S/C22H22N2O4/c25-19-11-16-17(13-23-18(16)12-20(19)26)21(27)22(28)24-8-6-15(7-9-24)10-14-4-2-1-3-5-14/h1-5,11-13,15,23,25-26H,6-10H2

Standard InChI Key:  YCFGDBMCZVEZAB-UHFFFAOYSA-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: 378.43

Molecular Weight (Monoisotopic): 378.1580

AlogP: 3.24

#Rotatable Bonds: 4

Polar Surface Area: 93.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.44

CX Basic pKa:

CX LogP: 3.34

CX LogD: 3.30

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.37

Np Likeness Score: -0.23

References

1. Gitto R, De Luca L, Ferro S, Russo E, De Sarro G, Chisari M, Ciranna L, Alvarez-Builla J, Alajarin R, Buemi MR, Chimirri A..  (2014)  Synthesis, modelling and biological characterization of 3-substituted-1H-indoles as ligands of GluN2B-containing N-methyl-d-aspartate receptors.,  22  (3): [PMID:24411196] [10.1016/j.bmc.2013.12.040]

2. Ferro S, Gitto R, Buemi MR, Karamanou S, Stevaert A, Naesens L, De Luca L..  (2018)  Identification of influenza PA-Nter endonuclease inhibitors using pharmacophore- and docking-based virtual screening.,  26  (15): [PMID:30082105] [10.1016/j.bmc.2018.07.046]

Source

Source(1):

• Scientific Literature