(S)-1-(2-(2-Hydroxy-3-(isopropylamino)propoxy)-4,6-dimethoxyphenyl)-3-methylbutan-1-one Hydrochlorate

ID: ALA3982525

Chembl Id: CHEMBL3982525

PubChem CID: 134156653

Max Phase: Preclinical

Molecular Formula: C19H32ClNO5

Molecular Weight: 353.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c(C(=O)CC(C)C)c(OC[C@@H](O)CNC(C)C)c1.Cl

Standard InChI:  InChI=1S/C19H31NO5.ClH/c1-12(2)7-16(22)19-17(24-6)8-15(23-5)9-18(19)25-11-14(21)10-20-13(3)4;/h8-9,12-14,20-21H,7,10-11H2,1-6H3;1H/t14-;/m0./s1

Standard InChI Key:  HGTHWESAMRDGNB-UQKRIMTDSA-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: 353.46

Molecular Weight (Monoisotopic): 353.2202

AlogP: 2.67

#Rotatable Bonds: 11

Polar Surface Area: 77.02

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.57

CX LogP: 2.27

CX LogD: 0.13

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.60

Np Likeness Score: 0.26

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