Details of the Drug

General Information of Drug (ID: DMEQ1HC)

Drug Name

3,4-bis(indol-3-yl)maleimide derivative

Synonyms

CHEMBL7364

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): 4

Molecular Weight (mw)

971.2

Logarithm of the Partition Coefficient (xlogp)

0.8

Rotatable Bond Count (rotbonds)

28

Hydrogen Bond Donor Count (hbonddonor)

8

Hydrogen Bond Acceptor Count (hbondacc)

12

Chemical Identifiers

Formula: C49H66N10O9S
IUPAC Name: (2S)-1-[(2R)-2-acetamido-3-[2-[2-[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethoxy]ethylsulfanyl]propanoyl]-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
Canonical SMILES: CC(=O)N[C@@H](CSCCOCCOCCN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CNC5=CC=CC=C54)C(=O)N6CCC[C@H]6C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NC
InChI: InChI=1S/C49H66N10O9S/c1-31(60)54-39(49(66)59-21-11-18-41(59)46(63)56-38(16-8-10-20-51)45(62)55-37(44(61)52-2)15-7-9-19-50)30-69-27-26-68-25-24-67-23-22-58-29-35(33-13-4-6-17-40(33)58)43-42(47(64)57-48(43)65)34-28-53-36-14-5-3-12-32(34)36/h3-6,12-14,17,28-29,37-39,41,53H,7-11,15-16,18-27,30,50-51H2,1-2H3,(H,52,61)(H,54,60)(H,55,62)(H,56,63)(H,57,64,65)/t37-,38-,39-,41-/m0/s1
InChIKey: HOAREJUGBLUUJD-MJSJRNKMSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cyclin-dependent kinase 1 (CDK1)	TTH6V3D	CDK1_HUMAN	Inhibitor	[1]
G2/mitotic-specific cyclin B1 (CCNB1)	TT9P6OW	CCNB1_HUMAN	Inhibitor	[1]

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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
Cyclin-dependent kinase 1 (CDK1)	DTT	CDK1	5.27E-108	1.97	3.12

Molecular Expression Atlas (MEA)

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References

1	Design of new inhibitors for cdc2 kinase based on a multiple pseudosubstrate structure. Bioorg Med Chem Lett. 1998 May 5;8(9):1019-22.