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
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 428.9
Logarithm of the Partition Coefficient (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
ChEBI ID
CHEMBL5857202
TTD ID
D0Z9FM
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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.