(S)-2-((S)-1-((6S,9S,12R,15S,18S)-18-((1H-imidazol-5-yl)methyl)-12-(4-amino-3,5-diiodobenzyl)-6-(3-guanidinopropyl)-9,15-diisopropyl-4,7,10,13,16-pentaoxo-2,5,8,11,14,17-hexaazanonadecane)pyrrolidine-2-carboxamido)-3-phenylpropanoic acid

ID: ALA3249033

Chembl Id: CHEMBL3249033

PubChem CID: 90673576

Max Phase: Preclinical

Molecular Formula: C48H68I2N14O9

Molecular Weight: 1238.97

Molecule Type: Protein

Associated Items:

Names and Identifiers

Canonical SMILES:  CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](Cc1cc(I)c(N)c(I)c1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)C(C)C

Standard InChI:  InChI=1S/C48H68I2N14O9/c1-25(2)39(62-41(66)32(58-37(65)23-54-5)13-9-15-56-48(52)53)44(69)59-33(20-28-17-30(49)38(51)31(50)18-28)42(67)63-40(26(3)4)45(70)60-34(21-29-22-55-24-57-29)46(71)64-16-10-14-36(64)43(68)61-35(47(72)73)19-27-11-7-6-8-12-27/h6-8,11-12,17-18,22,24-26,32-36,39-40,54H,9-10,13-16,19-21,23,51H2,1-5H3,(H,55,57)(H,58,65)(H,59,69)(H,60,70)(H,61,68)(H,62,66)(H,63,67)(H,72,73)(H4,52,53,56)/t32-,33+,34-,35-,36-,39-,40-/m0/s1

Standard InChI Key:  OKSWHNWFJYITBL-BEZWDVRRSA-N

Associated Targets(non-human)

AGTR1 Angiotensin II type 1a (AT-1a) receptor (1700 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: ProteinTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 1238.97Molecular Weight (Monoisotopic): 1238.3383AlogP: #Rotatable Bonds:
Polar Surface Area: Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: CX LogD:
Aromatic Rings: Heavy Atoms: QED Weighted: Np Likeness Score:

References

1. Hsieh K, Kiraly-Olah IC, Jorgensen EC, Lee TC..  (1979)  Angiotensin II analogues. 13. Role of the hydroxyl group of position 4 tyrosine in pressor activity.,  22  (9): [PMID:490549] [10.1021/jm00195a008]

Source