Details of the Drug

General Information of Drug (ID: DM1NXDA)

Drug Name

[125I]CGP42112

Synonyms

UXGNARZDONUMMK-LRMQDCNJSA-N; Cgp-42112A; Cgp 42112; 127060-75-7; CGP 42112A; CGP-42112; Cgp 42112B; CGP42112A; Nicotinic acid-tyr-(N(sigma)-benzyloxycarbonyl-arg)lys-his-pro-ile-OH; Nicotinic acid-tyrosyl-(N(sigma)-benzyloxycarbonyl-arginyl)lysyl-histidyl-prolyl-isoleucine-OH; L-Isoleucine, N-(1-(N-(N6-(N2-((phenylmethoxy)carbonyl)-L-arginyl)-N2-(N-(3-pyridinylcarbonyl)-L-tyrosyl)-L-lysyl)-L-histidyl)-L-prolyl)-; CGP42112; Cgp 42112B; [125I]-CGP42112

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)

1052.2

Logarithm of the Partition Coefficient (xlogp)

2.2

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C52H69N13O11
IUPAC Name: (2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-[[(2S)-3-(4-hydroxyphenyl)-2-(pyridine-3-carbonylamino)propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
Canonical SMILES: CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)OCC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)C5=CN=CC=C5
InChI: InChI=1S/C52H69N13O11/c1-3-32(2)43(50(73)74)64-48(71)42-17-11-25-65(42)49(72)41(27-36-29-56-31-59-36)62-46(69)39(60-47(70)40(26-33-18-20-37(66)21-19-33)61-44(67)35-14-9-22-55-28-35)15-7-8-23-57-45(68)38(16-10-24-58-51(53)54)63-52(75)76-30-34-12-5-4-6-13-34/h4-6,9,12-14,18-22,28-29,31-32,38-43,66H,3,7-8,10-11,15-17,23-27,30H2,1-2H3,(H,56,59)(H,57,68)(H,60,70)(H,61,67)(H,62,69)(H,63,75)(H,64,71)(H,73,74)(H4,53,54,58)/t32-,38-,39-,40-,41-,42-,43-/m0/s1
InChIKey: UXGNARZDONUMMK-LRMQDCNJSA-N

Cross-matching ID

PubChem CID: 123794
ChEBI ID: CHEBI:147302
CAS Number: 127060-75-7
TTD ID: D04UJZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Angiotensin II receptor type-2 (AGTR2)	TTQVOEI	AGTR2_HUMAN	Agonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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: 594).
2	Radioiodinated CGP 42112A: a novel high affinity and highly selective ligand for the characterization of angiotensin AT2 receptors. Biochem Biophys Res Commun. 1991 Dec 31;181(3):1365-71.