(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[(4-formylbenzoyl)amino]-4-oxo-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenyl-propanoic acid

ID: ALA3275928

Chembl Id: CHEMBL3275928

PubChem CID: 90679285

Max Phase: Preclinical

Molecular Formula: C57H74N14O13

Molecular Weight: 1163.30

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc(C=O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)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

Standard InChI:  InChI=1S/C57H74N14O13/c1-31(2)46(69-49(76)39(12-8-22-62-57(59)60)64-50(77)41(27-45(58)74)65-48(75)36-18-14-35(29-72)15-19-36)53(80)66-40(24-34-16-20-38(73)21-17-34)51(78)70-47(32(3)4)54(81)67-42(26-37-28-61-30-63-37)55(82)71-23-9-13-44(71)52(79)68-43(56(83)84)25-33-10-6-5-7-11-33/h5-7,10-11,14-21,28-32,39-44,46-47,73H,8-9,12-13,22-27H2,1-4H3,(H2,58,74)(H,61,63)(H,64,77)(H,65,75)(H,66,80)(H,67,81)(H,68,79)(H,69,76)(H,70,78)(H,83,84)(H4,59,60,62)/t39-,40-,41-,42-,43-,44-,46-,47-/m0/s1

Standard InChI Key:  NARFTWSQZHWQQM-HJOUUVSPSA-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: Small moleculeTopical: 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: 1163.30Molecular Weight (Monoisotopic): 1162.5560AlogP: #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