SID51090672

ID: ALA1422161

Chembl Id: CHEMBL1422161

Cas Number: 1135200-34-8

PubChem CID: 24892684

Max Phase: Preclinical

Molecular Formula: C17H20ClN3O6S

Molecular Weight: 393.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])o2)sc2c1CCN(C(C)C)C2.Cl

Standard InChI:  InChI=1S/C17H19N3O6S.ClH/c1-9(2)19-7-6-10-12(8-19)27-16(14(10)17(22)25-3)18-15(21)11-4-5-13(26-11)20(23)24;/h4-5,9H,6-8H2,1-3H3,(H,18,21);1H

Standard InChI Key:  YYXLNXSJQBZQNV-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

Calculated Properties

Molecular Weight: 393.42

Molecular Weight (Monoisotopic): 393.0995

AlogP: 3.05

#Rotatable Bonds: 5

Polar Surface Area: 114.92

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.06

CX Basic pKa: 7.06

CX LogP: 3.64

CX LogD: 3.48

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.47

Np Likeness Score: -2.14

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays