Details of the Drug

General Information of Drug (ID: DMPOD47)

Drug Name

Ajmalicine

Synonyms

MLS000111555; methyl 19-methyl-16,17-didehydro-18-oxayohimban-16-carboxylate; NSC72115; SMR000107477; Oxayohimban-16-carboxylic acid, 16,17-didehydro-19-methyl-, methyl ester, (19.alpha.)-; 6474-90-4; WLN: T F6 D5 C666 EM ON SO TU& TTTJ R1 UVO1; Isoarteril; Oxayohimban-16-carboxylic acid,17-didehydro-19-methyl-, methyl ester, (19

Indication

Disease Entry	ICD 11	Status	REF
Circulatory disorder	BE2Z	Approved	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

352.4

Logarithm of the Partition Coefficient (xlogp)

2.7

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C21H24N2O3
IUPAC Name: methyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
Canonical SMILES: C[C@H]1[C@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45
InChI: InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1
InChIKey: GRTOGORTSDXSFK-XJTZBENFSA-N

Cross-matching ID

PubChem CID: 441975
ChEBI ID: CHEBI:2524
CAS Number: 483-04-5
TTD ID: D01JGV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adrenergic receptor beta-1 (ADRB1)	TTR6W5O	ADRB1_HUMAN	Modulator	[2]

------------------------------------------------------------------------------------

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Cytochrome P450 2D6 (CYP2D6)	OTZJC802	CP2D6_HUMAN	Gene/Protein Processing	[3]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2	Medicinal plants in therapy. Bull World Health Organ. 1985;63(6):965-81.
3	Cytochrome P450 2D6 (CYP2D6) inhibitory constituents of Catharanthus roseus. Biol Pharm Bull. 2005 Jun;28(6):1021-4.