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]
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) 0
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
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
CHEMBL400092
CAS Number
476-28-8
TTD ID
D0MI0Q
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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]

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]
Vascular endothelial growth factor A, long form OTIM9MZ3 VEGFA_HUMAN Gene/Protein Processing [3]
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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.