Details of the Drug

General Information of Drug (ID: DMO5EXL)

• Drug Name: NVP-2
• Synonyms: NVP-2; SCHEMBL1192176; SCHEMBL1192177; GTPL8053; SCHEMBL12850532; CHEMBL3656841; BDBM126500; BDBM126547; Example 93 [US8778951]; HY-12214A; Compound 310 [US8778951]; CS-0015386; US8778951, 310; US8778951, 358; 4-({[6-(5-chloro-2-{[(1r,4r)-4-{[(2R)-1-methoxypropan-2-yl]amino}cyclohexyl]amino}pyridin-4-yl)pyridin-2-yl]amino}methyl)oxane-4-carbonitrile

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 513.1
  Logarithm of the Partition Coefficient (xlogp); 4.3
  Rotatable Bond Count (rotbonds); 10
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C27H37ClN6O2
  IUPAC Name: 4-[[[6-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]pyridin-4-yl]pyridin-2-yl]amino]methyl]oxane-4-carbonitrile
  Canonical SMILES: C[C@H](COC)NC1CCC(CC1)NC2=NC=C(C(=C2)C3=NC(=CC=C3)NCC4(CCOCC4)C#N)Cl
  InChI: InChI=1S/C27H37ClN6O2/c1-19(16-35-2)32-20-6-8-21(9-7-20)33-26-14-22(23(28)15-30-26)24-4-3-5-25(34-24)31-18-27(17-29)10-12-36-13-11-27/h3-5,14-15,19-21,32H,6-13,16,18H2,1-2H3,(H,30,33)(H,31,34)/t19-,20?,21?/m1/s1
  InChIKey: XWQVQSXLXAXOPJ-QNGMFEMESA-N
• Cross-matching ID:
  PubChem CID: 66937006
  TTD ID: D0D5CQ
• 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 9 (CDK9)	TT1LVF2	CDK9_HUMAN	Inhibitor	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Solid tumour/cancer
• ICD Disease Classification: 2A00-2F9Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Cyclin-dependent kinase 9 (CDK9)	DTT	CDK9	4.38E-01	-0.04	-0.1

References

• [1] Kinase inhibitors: the road ahead. Nat Rev Drug Discov. 2018 May;17(5):353-377.
• [2] URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 1981).