Details of the Drug

General Information of Drug (ID: DMI9VNO)

Drug Name

LUDARTIN

Synonyms

Ludartin; CHEMBL1097764; 36149-87-8; BDBM50318394; 6,8a-Dimethyl-3-methylene-3a,4,5,7,7a,8a,8b,8c-octahydro-3H-1,8-dioxa-cyclopenta[h]cyclopropa[a]azulen-2-one (Ludartin)

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)

246.3

Logarithm of the Partition Coefficient (xlogp)

1.4

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C15H18O3
IUPAC Name: (1S,2S,6S,12R,14S)-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-4-one
Canonical SMILES: CC1=C2C[C@@H]3[C@]([C@@H]2[C@@H]4[C@@H](CC1)C(=C)C(=O)O4)(O3)C
InChI: InChI=1S/C15H18O3/c1-7-4-5-9-8(2)14(16)17-13(9)12-10(7)6-11-15(12,3)18-11/h9,11-13H,2,4-6H2,1,3H3/t9-,11+,12-,13-,15+/m0/s1
InChIKey: QXJYIGSXUBOSID-JZEMPJKHSA-N

Cross-matching ID

PubChem CID: 14355826
TTD ID: D06HJB

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Aromatase (CYP19A1)	TTSZLWK	CP19A_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Pharmacophore modeling strategies for the development of novel nonsteroidal inhibitors of human aromatase (CYP19). Bioorg Med Chem Lett. 2010 May 15;20(10):3050-64.