(S)-4-{(S)-2-[(S)-2-((S)-2-Acetylamino-3,3-diphenyl-propionylamino)-4-methyl-pentanoylamino]-3-carboxy-propionylamino}-4-{(1S,2S)-1-[(S)-1-carboxy-2-(1H-indol-3-yl)-ethylcarbamoyl]-2-methyl-butylcarbamoyl}-butyric acid

ID: ALA318020

Chembl Id: CHEMBL318020

PubChem CID: 44328091

Max Phase: Preclinical

Molecular Formula: C49H61N7O12

Molecular Weight: 940.06

Molecule Type: Protein

Associated Items:

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O

Standard InChI:  InChI=1S/C49H61N7O12/c1-6-28(4)42(47(65)55-38(49(67)68)24-32-26-50-34-20-14-13-19-33(32)34)56-44(62)35(21-22-39(58)59)52-46(64)37(25-40(60)61)53-45(63)36(23-27(2)3)54-48(66)43(51-29(5)57)41(30-15-9-7-10-16-30)31-17-11-8-12-18-31/h7-20,26-28,35-38,41-43,50H,6,21-25H2,1-5H3,(H,51,57)(H,52,64)(H,53,63)(H,54,66)(H,55,65)(H,56,62)(H,58,59)(H,60,61)(H,67,68)/t28-,35-,36-,37-,38-,42-,43-/m0/s1

Standard InChI Key:  HTKJJFQSPQJMIW-NUFMZFPJSA-N

Associated Targets(Human)

EDNRA Tclin Endothelin receptor ET-A (5008 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Ednrb Endothelin receptor ET-B (454 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: 940.06Molecular Weight (Monoisotopic): 939.4378AlogP: 2.99#Rotatable Bonds: 26
Polar Surface Area: 302.29Molecular Species: ACIDHBA: 9HBD: 10
#RO5 Violations: 2HBA (Lipinski): 19HBD (Lipinski): 10#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.49CX Basic pKa: CX LogP: 3.06CX LogD: -6.40
Aromatic Rings: 4Heavy Atoms: 68QED Weighted: 0.04Np Likeness Score: 0.14

References

1. Cody WL, He JX, DePue PL, Waite LA, Leonard DM, Sefler AM, Kaltenbronn JS, Haleen SJ, Walker DM, Flynn MA..  (1995)  Structure-activity relationships of the potent combined endothelin-A/endothelin-B receptor antagonist Ac-DDip16-Leu-Asp-Ile-Ile-Trp21: development of endothelin-B receptor selective antagonists.,  38  (15): [PMID:7636842] [10.1021/jm00015a003]

Source