SID49667058

ID: ALA1372651

Chembl Id: CHEMBL1372651

PubChem CID: 24761147

Max Phase: Preclinical

Molecular Formula: C16H21Cl2N3O3

Molecular Weight: 337.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)NC1C(=O)N(CCN2CCOCC2)c2ccc(Cl)cc21.Cl

Standard InChI:  InChI=1S/C16H20ClN3O3.ClH/c1-11(21)18-15-13-10-12(17)2-3-14(13)20(16(15)22)5-4-19-6-8-23-9-7-19;/h2-3,10,15H,4-9H2,1H3,(H,18,21);1H

Standard InChI Key:  MOMSUXVZNARWCB-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: 337.81

Molecular Weight (Monoisotopic): 337.1193

AlogP: 1.20

#Rotatable Bonds: 4

Polar Surface Area: 61.88

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.64

CX Basic pKa: 5.82

CX LogP: 0.34

CX LogD: 0.33

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.90

Np Likeness Score: -1.54

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays