Details of the Drug

General Information of Drug (ID: DMBZ2MF)

• Drug Name: THZ531
• Synonyms: 1702809-17-3; THZ-531; (R,E)-N-(4-(3-((5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl)amino)piperidine-1-carbonyl)phenyl)-4-(dimethylamino)but-2-enamide; CHEMBL4163879; THZ531 HCl; THZ-531 HCl; SCHEMBL16655248; SCHEMBL16655252; CHEBI:143122; THZ531; THZ 531; (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide; AMY16834; BCP28996; EX-A1532; BDBM50528813; NSC821656; s6595; NSC-821656; SB18810; AC-31604; BS-16034; HY-103618; CS-0015451; J3.623.785F; CN(C)CC=CC(=O)Nc1ccc(cc1)C(=O)N1CCC[C@H](C1)Nc1ncc(Cl)c(n1)-c1c[nH]c2ccccc12; (2E)-N-(4-{[(3R)-3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}piperidin-1-yl]carbonyl}phenyl)-4-(dimethylamino)but-2-enamide

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 558.1
  Logarithm of the Partition Coefficient (xlogp); 4.1
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C30H32ClN7O2
  IUPAC Name: (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
  Canonical SMILES: CN(C)C/C=C/C(=O)NC1=CC=C(C=C1)C(=O)N2CCC[C@H](C2)NC3=NC=C(C(=N3)C4=CNC5=CC=CC=C54)Cl
  InChI: InChI=1S/C30H32ClN7O2/c1-37(2)15-6-10-27(39)34-21-13-11-20(12-14-21)29(40)38-16-5-7-22(19-38)35-30-33-18-25(31)28(36-30)24-17-32-26-9-4-3-8-23(24)26/h3-4,6,8-14,17-18,22,32H,5,7,15-16,19H2,1-2H3,(H,34,39)(H,33,35,36)/b10-6+/t22-/m1/s1
  InChIKey: RUBYHLPRZRMTJO-MOVYNIQHSA-N
• Cross-matching ID:
  PubChem CID: 118025540
  ChEBI ID: CHEMBL143122
  TTD ID: D7RK2M
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug
• Drug ADMET Endpoint Profile (DAE)NEW: Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cyclin-dependent kinase 12 (CDK12)	TTJ21A9	CDK12_HUMAN	Inhibitor	[1]
Cyclin-dependent kinase 13 (CDK13)	TTRIM0E	CDK13_HUMAN	Inhibitor	[1]

References

• [1] Covalent targeting of remote cysteine residues to develop CDK12 and CDK13 inhibitors. Nat Chem Biol. 2016 Oct;12(10):876-84.