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
Structure
3D MOL 2D MOL
#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
CHEBI:143122
TTD ID
D7RK2M
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD 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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

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