(S)-1-(2-(2-Hydroxy-3-(isopropylamino)propoxy)-4-methoxyphenyl)-3-methylbutan-1-one Hydrochlorate

ID: ALA3926408

Chembl Id: CHEMBL3926408

PubChem CID: 134141394

Max Phase: Preclinical

Molecular Formula: C18H30ClNO4

Molecular Weight: 323.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)CC(C)C)c(OC[C@@H](O)CNC(C)C)c1.Cl

Standard InChI:  InChI=1S/C18H29NO4.ClH/c1-12(2)8-17(21)16-7-6-15(22-5)9-18(16)23-11-14(20)10-19-13(3)4;/h6-7,9,12-14,19-20H,8,10-11H2,1-5H3;1H/t14-;/m0./s1

Standard InChI Key:  ATFMDVYPKZACHW-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: 323.43

Molecular Weight (Monoisotopic): 323.2097

AlogP: 2.66

#Rotatable Bonds: 10

Polar Surface Area: 67.79

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.57

CX LogP: 2.43

CX LogD: 0.29

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.65

Np Likeness Score: -0.15

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