SID92764783

ID: ALA1706454

Chembl Id: CHEMBL1706454

PubChem CID: 377971

Max Phase: Preclinical

Molecular Formula: C16H18Cl2N2O5

Molecular Weight: 352.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.O=C1C(Cl)=C(N2CCN(CCO)CC2)C(=O)c2c(O)ccc(O)c21

Standard InChI:  InChI=1S/C16H17ClN2O5.ClH/c17-13-14(19-5-3-18(4-6-19)7-8-20)16(24)12-10(22)2-1-9(21)11(12)15(13)23;/h1-2,20-22H,3-8H2;1H

Standard InChI Key:  MLAZASGSBVENEK-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: 352.77

Molecular Weight (Monoisotopic): 352.0826

AlogP: 0.54

#Rotatable Bonds: 3

Polar Surface Area: 101.31

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.35

CX Basic pKa: 5.08

CX LogP: 1.39

CX LogD: 1.34

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.68

Np Likeness Score: -0.03

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays