N-(9-(4-(3-((2S,5S,8S,11S,14S,17S)-2-((1H-imidazol-5-yl)methyl)-5-sec-butyl-18-carboxy-1-((S)-2-((S)-1-carboxy-2-phenylethylcarbamoyl)pyrrolidin-1-yl)-14-(3-guanidinopropyl)-8-(4-hydroxybenzyl)-11-isopropyl-1,4,7,10,13,16-hexaoxo-3,6,9,12,15-pentaazaoctadecan-17-yl)thioureido)phenyl)-6-(dimethylamino)-3H-xanthen-3-ylidene)-N-methylmethanaminium

ID: ALA3275930

Chembl Id: CHEMBL3275930

PubChem CID: 90679287

Max Phase: Preclinical

Molecular Formula: C74H93N16O13S+

Molecular Weight: 1446.72

Molecule Type: Protein

Associated Items:

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=S)Nc1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)cc1)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C74H92N16O13S/c1-9-42(4)64(70(99)83-56(35-47-39-77-40-79-47)71(100)90-32-14-18-58(90)68(97)84-57(72(101)102)34-43-15-11-10-12-16-43)87-67(96)54(33-44-19-27-50(91)28-20-44)82-69(98)63(41(2)3)86-65(94)53(17-13-31-78-73(75)76)81-66(95)55(38-61(92)93)85-74(104)80-46-23-21-45(22-24-46)62-51-29-25-48(88(5)6)36-59(51)103-60-37-49(89(7)8)26-30-52(60)62/h10-12,15-16,19-30,36-37,39-42,53-58,63-64H,9,13-14,17-18,31-35,38H2,1-8H3,(H15,75,76,77,78,79,81,82,83,84,85,86,87,91,92,93,94,95,96,97,98,99,101,102,104)/p+1/t42-,53-,54-,55-,56-,57-,58-,63-,64-/m0/s1

Standard InChI Key:  PFVJLLRYRBAVBY-FMPQGJHCSA-O

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: 1446.72Molecular Weight (Monoisotopic): 1445.6823AlogP: #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. Galardy RE, Stafford SS, Schaefer ML, Ho H, La Vorgna KA, Jamieson JD..  (1978)  Biologically active derivatives of angiotensin for labeling cellular receptors.,  21  (12): [PMID:214560] [10.1021/jm00210a020]

Source