Details of the Drug

General Information of Drug (ID: DM32IAB)

Drug Name

[3H]S0139

Synonyms

[3H]-S0139; [3H]S-0139

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

727.9

Logarithm of the Partition Coefficient (xlogp)

8.3

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C43H53NO9-2
IUPAC Name: (4aS,6aR,6bR,12aR,14bS)-6a-[[(E)-3-[2-[[(E)-3-carboxyprop-2-enoyl]amino]-5-oxidophenyl]prop-2-enoyl]oxymethyl]-2,2,6b,9,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
Canonical SMILES: C[C@]12CCC(=O)C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)[O-])COC(=O)/C=C/C6=C(C=CC(=C6)[O-])NC(=O)/C=C/C(=O)O)C)(C)C
InChI: InChI=1S/C43H55NO9/c1-38(2)19-20-42(37(51)52)21-22-43(25-53-36(50)14-7-26-23-27(45)8-10-30(26)44-34(47)12-13-35(48)49)28(29(42)24-38)9-11-32-40(5)17-16-33(46)39(3,4)31(40)15-18-41(32,43)6/h7-10,12-14,23,29,31-32,45H,11,15-22,24-25H2,1-6H3,(H,44,47)(H,48,49)(H,51,52)/p-2/b13-12+,14-7+/t29-,31?,32?,40-,41+,42-,43-/m0/s1
InChIKey: NZCHLXQRTYIWRL-VDJOMVRUSA-L

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Endothelin A receptor (EDNRA)	DTT	EDNRA	3.19E-05	-2.69	-1.71

Molecular Expression Atlas (MEA)

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References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 3479).
2	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 219).