SID856697

ID: ALA1305695

Chembl Id: CHEMBL1305695

PubChem CID: 6602742

Max Phase: Preclinical

Molecular Formula: C18H26ClNO5

Molecular Weight: 335.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1oc2cccc(OCC(O)CNC(C)C)c2c1C.Cl

Standard InChI:  InChI=1S/C18H25NO5.ClH/c1-5-22-18(21)17-12(4)16-14(7-6-8-15(16)24-17)23-10-13(20)9-19-11(2)3;/h6-8,11,13,19-20H,5,9-10H2,1-4H3;1H

Standard InChI Key:  DTKFQUXZRDLHEG-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: 335.40

Molecular Weight (Monoisotopic): 335.1733

AlogP: 2.66

#Rotatable Bonds: 8

Polar Surface Area: 80.93

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.67

CX LogP: 2.55

CX LogD: 0.32

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.72

Np Likeness Score: -0.51

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays