(R)-3,4-Dihydroxy-1-(1-hydroxy-3-phenylpropan-2-yl)-2-methylpyridin-1-ium Chloride

ID: ALA4467408

Chembl Id: CHEMBL4467408

PubChem CID: 146047134

Max Phase: Preclinical

Molecular Formula: C15H18ClNO3

Molecular Weight: 260.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(O)c(O)cc[n+]1[C@@H](CO)Cc1ccccc1.[Cl-]

Standard InChI:  InChI=1S/C15H17NO3.ClH/c1-11-15(19)14(18)7-8-16(11)13(10-17)9-12-5-3-2-4-6-12;/h2-8,13,17,19H,9-10H2,1H3;1H/t13-;/m1./s1

Standard InChI Key:  CYFDKXLBMMEWNV-BTQNPOSSSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 260.31

Molecular Weight (Monoisotopic): 260.1281

AlogP: 1.47

#Rotatable Bonds: 4

Polar Surface Area: 64.57

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.61

CX Basic pKa:

CX LogP: -2.75

CX LogD: -3.53

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.73

Np Likeness Score: 0.48

References

1. Chen W, Yuan X, Li Z, Lu Z, Kong S, Jiang H, Du H, Pan X, Nandi M, Kong X, Brown K, Liu Z, Zhang G, Hider RC, Yu Y..  (2020)  CN128: A New Orally Active Hydroxypyridinone Iron Chelator.,  63  (8): [PMID:32208614] [10.1021/acs.jmedchem.0c00137]

Source

Source(1):

• Scientific Literature