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
Logarithm of the Partition Coefficient (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
ChEBI ID
CHEMBL6036046
TTD ID
D0E9VJ
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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.