Details of the Drug

General Information of Drug (ID: DMZ1VSI)

Drug Name

COCLAURINE

Synonyms

(S)-Coclaurine; 486-39-5; UNII-CW1576313Y; (1S)-1-(4-hydroxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol; CHEMBL446211; CHEBI:15950; CW1576313Y; 1-(p-Hydroxybenzyl)-6-methoxy-7-hydroxy-1,2,3,4-tetrahydroisoquinoline; Coclaurin; (S)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-7-isoquinolinol; 7-Isoquinolinol,1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-, (1S)-; AC1L4NPG; AC1Q7A6I; SCHEMBL20683184; CTK4J0916; DTXSID60197561; MolPort-019-904-720; ZINC896120

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

285.34

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C17H19NO3
IUPAC Name: (1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
Canonical SMILES: COC1=C(C=C2[C@@H](NCCC2=C1)CC3=CC=C(C=C3)O)O
InChI: InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m0/s1
InChIKey: LVVKXRQZSRUVPY-HNNXBMFYSA-N