Details of the Drug

General Information of Drug (ID: DMAY2N3)

Drug Name

Asperlicin

Synonyms

asperlicin; UNII-U0MJE9LRXV; 93413-04-8; U0MJE9LRXV; CHEMBL283117; (S-(2alpha,9beta,9(R*),9alpha,beta))-6,7-Dihydro-7-((2,3,9,9a-tetrahydro-9-hydroxy-2-(2-methylpropyl)-3-oxo-1H-imidazo(1,2-a)indol-9-yl)methyl)quinazolino(3,2-a)(1,4)benzodiazepine-5,13-dione; Quinazolino(3,2-a)(1,4)benzodiazepine-5,13-dione, 6,7-dihydro-7-((2,3,9,9a-tetrahydro-9-hydroxy-2-(2-methylpropyl)-3-oxo-1H-imidazo(1,2-a)indol-9-yl)methyl)-, (2S-(2alpha,9beta,9(R*),9abeta))-; C31H29N5O4; AC1MHZCP; SCHEMBL1004269; BDBM50019777; LS-178211

Indication

Disease Entry	ICD 11	Status	REF
Gastrointestinal disease	DE2Z	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

535.6

Logarithm of the Partition Coefficient (xlogp)

3

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C31H29N5O4
IUPAC Name: (7S)-7-[[(2S,3aS,4S)-4-hydroxy-2-(2-methylpropyl)-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]methyl]-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione
Canonical SMILES: CC(C)C[C@H]1C(=O)N2[C@H](N1)[C@@](C3=CC=CC=C32)(C[C@H]4C5=NC6=CC=CC=C6C(=O)N5C7=CC=CC=C7C(=O)N4)O
InChI: InChI=1S/C31H29N5O4/c1-17(2)15-22-29(39)36-25-14-8-5-11-20(25)31(40,30(36)34-22)16-23-26-32-21-12-6-3-9-18(21)28(38)35(26)24-13-7-4-10-19(24)27(37)33-23/h3-14,17,22-23,30,34,40H,15-16H2,1-2H3,(H,33,37)/t22-,23-,30-,31-/m0/s1
InChIKey: MGMRIOLWEROPJY-FPACPZPDSA-N

Cross-matching ID

PubChem CID: 3035433
CAS Number: 93413-04-8
TTD ID: D00OFV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cholecystokinin receptor type A (CCKAR)	TTCG0AL	CCKAR_HUMAN	Antagonist	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Gastrointestinal disease

ICD Disease Classification

DE2Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Cholecystokinin receptor type A (CCKAR)	DTT	CCKAR	9.99E-01	-0.03	-0.2

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Privileged structures: a useful concept for the rational design of new lead drug candidates. Mini Rev Med Chem. 2007 Nov;7(11):1108-19.