ID: ALA593617

Max Phase: Preclinical

Molecular Formula: C18H20N2O4

Molecular Weight: 328.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCCCCNC(=O)c1ccccc1O)c1ccccc1O

Standard InChI:  InChI=1S/C18H20N2O4/c21-15-9-3-1-7-13(15)17(23)19-11-5-6-12-20-18(24)14-8-2-4-10-16(14)22/h1-4,7-10,21-22H,5-6,11-12H2,(H,19,23)(H,20,24)

Standard InChI Key:  WIKQEUHLUWLDPP-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: 328.37

Molecular Weight (Monoisotopic): 328.1423

AlogP: 2.04

#Rotatable Bonds: 7

Polar Surface Area: 98.66

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.89

CX Basic pKa:

CX LogP: 3.19

CX LogD: 3.07

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.58

Np Likeness Score: -0.43

References

1. Cheng K, Zheng QZ, Qian Y, Shi L, Zhao J, Zhu HL..  (2009)  Synthesis, antibacterial activities and molecular docking studies of peptide and Schiff bases as targeted antibiotics.,  17  (23): [PMID:19884012] [10.1016/j.bmc.2009.10.037]

2. Rivero-Buceta E, Carrero P, Doyagüez EG, Madrona A, Quesada E, Camarasa MJ, Peréz-Pérez MJ, Leyssen P, Paeshuyse J, Balzarini J, Neyts J, San-Félix A..  (2015)  Linear and branched alkyl-esters and amides of gallic acid and other (mono-, di- and tri-) hydroxy benzoyl derivatives as promising anti-HCV inhibitors.,  92  [PMID:25617695] [10.1016/j.ejmech.2015.01.033]

Source

Source(1):

• Scientific Literature