Details of the Drug

General Information of Drug (ID: DML9W2V)

Drug Name

Amarylline

Synonyms

Lycorine; BSPBio_0; CHEBI:6601; CHEMBL400092; EINECS 207-503-6; GNF-PF-4974; Galanthidine; (-)-Lycorine; 2188-68-3; 3,2.beta.-diol; I9Q105R5BU; KBioGR_000022; KBioSS_000022; Licorine; Likorin; Lycorine hydrochloride; NSC 401360; NSC401360; NSC683873; Narcissine; UNII-I9Q105R5BU

Indication

Disease Entry	ICD 11	Status	REF
Middle East Respiratory Syndrome (MERS)	1D64	Investigative	[1]
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Therapeutic Class

Antiviral Agents

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

287.31

Logarithm of the Partition Coefficient (xlogp)

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C16H17NO4
IUPAC Name: (1S,17S,18S,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraene-17,18-diol
Canonical SMILES: C1CN2CC3=CC4=C(C=C3[C@H]5[C@H]2C1=C[C@@H]([C@H]5O)O)OCO4
InChI: InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15+,16+/m0/s1
InChIKey: XGVJWXAYKUHDOO-DANNLKNASA-N

Cross-matching ID

PubChem CID: 72378
ChEBI ID: CHEBI:6601
CAS Number: 476-28-8
TTD ID: D0MI0Q

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
MERS-CoV RNA-directed RNA polymerase (RdRp)	TTOA6YT	R1AB_CVEMC (4378-5310)	Inhibitor	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Cadherin-5 (CDH5)	OTVX0E1Q	CADH5_HUMAN	Gene/Protein Processing	[3]
Cyclin-dependent kinase inhibitor 1 (CDKN1A)	OTQWHCZE	CDN1A_HUMAN	Gene/Protein Processing	[3]
G1/S-specific cyclin-D3 (CCND3)	OTNKPQ22	CCND3_HUMAN	Gene/Protein Processing	[3]
Semaphorin-4D (SEMA4D)	OTJ5WDV9	SEM4D_HUMAN	Gene/Protein Processing	[3]
Vascular endothelial growth factor A, long form	OTIM9MZ3	VEGFA_HUMAN	Gene/Protein Processing	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	High-Throughput Screening and Identification of Potent Broad-Spectrum Inhibitors of Coronaviruses. J Virol. 2019 May 29;93(12). pii: e00023-19.
2	Lycorine: A prospective natural lead for anticancer drug discovery. Biomed Pharmacother. 2018 Nov;107:615-624.
3	Lycorine hydrochloride selectively inhibits human ovarian cancer cell proliferation and tumor neovascularization with very low toxicity. Toxicol Lett. 2013 Apr 12;218(2):174-85. doi: 10.1016/j.toxlet.2013.01.018. Epub 2013 Jan 31.