Details of the Drug

General Information of Drug (ID: DMYU3Z7)

Drug Name

M372049

Synonyms

M 372049; M-372049

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

887

Logarithm of the Partition Coefficient (xlogp)

0.4

Rotatable Bond Count (rotbonds)

23

Hydrogen Bond Donor Count (hbonddonor)

9

Hydrogen Bond Acceptor Count (hbondacc)

12

Chemical Identifiers

Formula: C43H58N12O9
IUPAC Name: (3S)-4-[[(2R)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-3-methyl-2-[(3R)-2-oxo-3-[[2-[4-(quinoxaline-2-carbonylamino)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid
Canonical SMILES: CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)N1CC[C@H](C1=O)NC(=O)CC2=CC=C(C=C2)NC(=O)C3=NC4=CC=CC=C4N=C3
InChI: InChI=1S/C43H58N12O9/c1-5-23(3)35(37(44)59)54-38(60)29(12-9-18-47-43(45)46)52-39(61)31(21-34(57)58)53-41(63)36(24(4)6-2)55-19-17-30(42(55)64)51-33(56)20-25-13-15-26(16-14-25)49-40(62)32-22-48-27-10-7-8-11-28(27)50-32/h7-8,10-11,13-16,22-24,29-31,35-36H,5-6,9,12,17-21H2,1-4H3,(H2,44,59)(H,49,62)(H,51,56)(H,52,61)(H,53,63)(H,54,60)(H,57,58)(H4,45,46,47)/t23-,24-,29+,30+,31-,35-,36-/m0/s1
InChIKey: VINFYKMOVBYUSF-ZCWPROOASA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Natriuretic peptide receptor (NPR3)	TTWVLS6	ANPRC_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	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. (Ligand id: 5020).
2	Natriuretic peptide receptor-C regulates coronary blood flow and prevents myocardial ischemia/reperfusion injury: novel cardioprotective role for e... Circulation. 2004 Sep 7;110(10):1231-5.