4-(4-(3-Chlorophenyl)piperazin-1-yl)-1-(2,4,6-trihydroxyphenyl)-butan-1-one Hydrochlorate

ID: ALA3890315

Chembl Id: CHEMBL3890315

PubChem CID: 134130993

Max Phase: Preclinical

Molecular Formula: C20H24Cl2N2O4

Molecular Weight: 390.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.O=C(CCCN1CCN(c2cccc(Cl)c2)CC1)c1c(O)cc(O)cc1O

Standard InChI:  InChI=1S/C20H23ClN2O4.ClH/c21-14-3-1-4-15(11-14)23-9-7-22(8-10-23)6-2-5-17(25)20-18(26)12-16(24)13-19(20)27;/h1,3-4,11-13,24,26-27H,2,5-10H2;1H

Standard InChI Key:  UJUQHUBRCNKMQD-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: 390.87

Molecular Weight (Monoisotopic): 390.1346

AlogP: 3.24

#Rotatable Bonds: 6

Polar Surface Area: 84.24

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.05

CX Basic pKa: 7.14

CX LogP: 4.29

CX LogD: 4.35

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.66

Np Likeness Score: -0.70

References

1. Wang YD, Bao XQ, Xu S, Yu WW, Cao SN, Hu JP, Li Y, Wang XL, Zhang D, Yu SS..  (2016)  A Novel Parkinson's Disease Drug Candidate with Potent Anti-neuroinflammatory Effects through the Src Signaling Pathway.,  59  (19): [PMID:27617803] [10.1021/acs.jmedchem.6b00976]

Source

Source(1):

• Scientific Literature