Details of the Drug

General Information of Drug (ID: DM0RAPC)

Drug Name
US10030004, Compound 19
Synonyms SCHEMBL16879133; BDBM280352; US10030004, Compound 19; Synthesis of N-(2-aminoethyl)-4-[[2-(5-chloro-2-fluoro-phenyl)-5-isopropyl-4-pyridyl]amino]pyridine-3-carboxamide
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 528
Topological Polar Surface Area (xlogp) 5.4
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C27H31ClFN5O3
IUPAC Name
tert-butyl N-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyridin-4-yl]amino]pyridine-3-carbonyl]amino]ethyl]carbamate
Canonical SMILES
CC(C)C1=CN=C(C=C1NC2=C(C=NC=C2)C(=O)NCCNC(=O)OC(C)(C)C)C3=C(C=CC(=C3)Cl)F
InChI
InChI=1S/C27H31ClFN5O3/c1-16(2)19-15-33-23(18-12-17(28)6-7-21(18)29)13-24(19)34-22-8-9-30-14-20(22)25(35)31-10-11-32-26(36)37-27(3,4)5/h6-9,12-16H,10-11H2,1-5H3,(H,31,35)(H,32,36)(H,30,33,34)
InChIKey
NUVPAWNZKYSCFY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
118211014
TTD ID
D0E9VJ

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.