Details of the Drug

General Information of Drug (ID: DMG4T13)

• Drug Name: US10030004, Compound 11a
• Synonyms: SCHEMBL18205771; BDBM280344; US10030004, Compound 11a; Synthesis of (S)-4-(2-(5-chloro-2-fluorophenyl)-5-ethylpyridin-4-ylamino)-N-(2-hydroxy propyl)nicotinamide
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 428.9
  Topological Polar Surface Area (xlogp); 4.1
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C22H22ClFN4O2
  IUPAC Name: 4-[[2-(5-chloro-2-fluorophenyl)-5-ethylpyridin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide
  Canonical SMILES: CCC1=CN=C(C=C1NC2=C(C=NC=C2)C(=O)NC[C@H](C)O)C3=C(C=CC(=C3)Cl)F
  InChI: InChI=1S/C22H22ClFN4O2/c1-3-14-11-26-21(16-8-15(23)4-5-18(16)24)9-20(14)28-19-6-7-25-12-17(19)22(30)27-10-13(2)29/h4-9,11-13,29H,3,10H2,1-2H3,(H,27,30)(H,25,26,28)/t13-/m0/s1
  InChIKey: OGPVQKHTKOAKDQ-ZDUSSCGKSA-N
• Cross-matching ID:
  PubChem CID: 91820701
  TTD ID: D0Z9FM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Activin receptor type IB (ACVR1B)	TTPKHTZ	ACV1B_HUMAN	Inhibitor	[1]

References

• [1] Compounds and methods of use. US10030004.
• [2] BMP inhibitors and methods of use thereof. US9682983.
• [3] Synthesis and structure-activity relationships of a novel and selective bone morphogenetic protein receptor (BMP) inhibitor derived from the pyrazolo[1.5-a]pyrimidine scaffold of dorsomorphin: the discovery of ML347 as an ALK2 versus ALK3 selective MLPCN probe. Bioorg Med Chem Lett. 2013 Jun 1;23(11):3248-52.