Details of the Drug

General Information of Drug (ID: DM5JN3P)

Drug Name

ANALOGUE A

Synonyms

ANALOGUE A; CHEMBL410852

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)

460.3

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C23H23Cl2N3O3
IUPAC Name: 5-chloro-N-[(2S)-3-(2-chlorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide
Canonical SMILES: C1CN(CCC1O)C(=O)[C@H](CC2=CC=CC=C2Cl)NC(=O)C3=CC4=C(N3)C=CC(=C4)Cl
InChI: InChI=1S/C23H23Cl2N3O3/c24-16-5-6-19-15(11-16)13-20(26-19)22(30)27-21(12-14-3-1-2-4-18(14)25)23(31)28-9-7-17(29)8-10-28/h1-6,11,13,17,21,26,29H,7-10,12H2,(H,27,30)/t21-/m0/s1
InChIKey: HJMXVPPJJMSWFO-NRFANRHFSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Candida Cytochrome P450 51 (Candi ERG11)	TTTSOUD	CP51_CANAL	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Three-dimensional quantitative structure-activity relationship analysis of human CYP51 inhibitors. Drug Metab Dispos. 2007 Mar;35(3):493-500.