Details of the Drug

General Information of Drug (ID: DMILA4P)

Drug Name

AP811

Synonyms

AP-811; AP 811

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): 3

Molecular Weight (mw)

914.1

Logarithm of the Partition Coefficient (xlogp)

2.5

Rotatable Bond Count (rotbonds)

27

Hydrogen Bond Donor Count (hbonddonor)

10

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C47H67N11O8
IUPAC Name: (3S)-3-[[(2S,3S)-2-[[(2S)-5-(1-aminoethylideneamino)-2-[[2-[4-(naphthalene-2-carbonylamino)phenyl]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-2-methylbutyl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
Canonical SMILES: CC[C@H](C)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCN=C(C)N)NC(=O)CC1=CC=C(C=C1)NC(=O)C2=CC3=CC=CC=C3C=C2
InChI: InChI=1S/C47H67N11O8/c1-6-28(3)27-53-43(63)36(14-11-23-52-47(49)50)56-45(65)38(26-40(60)61)57-46(66)41(29(4)7-2)58-44(64)37(15-10-22-51-30(5)48)55-39(59)24-31-16-20-35(21-17-31)54-42(62)34-19-18-32-12-8-9-13-33(32)25-34/h8-9,12-13,16-21,25,28-29,36-38,41H,6-7,10-11,14-15,22-24,26-27H2,1-5H3,(H2,48,51)(H,53,63)(H,54,62)(H,55,59)(H,56,65)(H,57,66)(H,58,64)(H,60,61)(H4,49,50,52)/t28-,29-,36-,37-,38-,41-/m0/s1
InChIKey: SSSOLDGLOKWDSV-VLDRZRDYSA-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: 4870).
2	The discovery of non-basic atrial natriuretic peptide clearance receptor antagonists. Part 1. Bioorg Med Chem Lett. 2000 Sep 4;10(17):1949-52.