SID57268398

ID: ALA1882308

Chembl Id: CHEMBL1882308

PubChem CID: 5200803

Max Phase: Preclinical

Molecular Formula: C16H18ClN3O7

Molecular Weight: 399.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCC1CCCO1

Standard InChI:  InChI=1S/C16H18ClN3O7/c17-12-4-3-10(6-13(12)20(24)25)16(23)19-8-15(22)27-9-14(21)18-7-11-2-1-5-26-11/h3-4,6,11H,1-2,5,7-9H2,(H,18,21)(H,19,23)

Standard InChI Key:  MFPAXXRQBAZRCE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1882308

   [2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate

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

Calculated Properties

Molecular Weight: 399.79

Molecular Weight (Monoisotopic): 399.0833

AlogP: 0.82

#Rotatable Bonds: 8

Polar Surface Area: 136.87

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.42

CX Basic pKa: ┄

CX LogP: 0.53

CX LogD: 0.53

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.37

Np Likeness Score: -1.86

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays