Details of the Drug

General Information of Drug (ID: DM4QKVN)

Drug Name

CAULERPIN

Synonyms

Caulerpin; 26612-48-6; CHEMBL377236; CHEBI:80923; Cycloocta(1,2-b:5,6-b')diindole-6,13-dicarboxylic acid, 5,12-dihydro-, dimethyl ester; Cycloocta[1,2-b:5,6-b']diindole-6,13-dicarboxylic acid, 5,12-dihydro-, dimethyl ester; SCHEMBL13808752; NSC719624; BDBM50184688; NSC-719624

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)

398.4

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C24H18N2O4
IUPAC Name: dimethyl (2E,13E)-11,22-diazapentacyclo[13.7.0.04,12.05,10.016,21]docosa-1(15),2,4(12),5,7,9,13,16,18,20-decaene-2,13-dicarboxylate
Canonical SMILES: COC(=O)/C/1=C/C2=C(NC3=CC=CC=C23)/C(=C\\C4=C1NC5=CC=CC=C45)/C(=O)OC
InChI: InChI=1S/C24H18N2O4/c1-29-23(27)17-11-15-13-7-3-6-10-20(13)26-22(15)18(24(28)30-2)12-16-14-8-4-5-9-19(14)25-21(16)17/h3-12,25-26H,1-2H3/b15-11?,16-12?,17-11+,18-12+,21-17?,22-18?
InChIKey: PVWALMHWUOWPPA-RPLHEXBESA-N