(S)-1-(2,4-Dihydroxy-6-(2-hydroxy-3-(tert-butylamino)propoxy)-phenyl)-3-methylbutan-1-one Hydrochlorate

ID: ALA3939629

Chembl Id: CHEMBL3939629

PubChem CID: 134149802

Max Phase: Preclinical

Molecular Formula: C18H30ClNO5

Molecular Weight: 339.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CC(=O)c1c(O)cc(O)cc1OC[C@@H](O)CNC(C)(C)C.Cl

Standard InChI:  InChI=1S/C18H29NO5.ClH/c1-11(2)6-14(22)17-15(23)7-12(20)8-16(17)24-10-13(21)9-19-18(3,4)5;/h7-8,11,13,19-21,23H,6,9-10H2,1-5H3;1H/t13-;/m0./s1

Standard InChI Key:  MAITWYBHLXVDNP-ZOWNYOTGSA-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: 339.43

Molecular Weight (Monoisotopic): 339.2046

AlogP: 2.45

#Rotatable Bonds: 8

Polar Surface Area: 99.02

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.91

CX Basic pKa: 9.47

CX LogP: 1.75

CX LogD: 1.28

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.54

Np Likeness Score: 0.59

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