| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA406279
Max Phase: Preclinical
Molecular Formula: C41H55N7O10
Molecular Weight: 805.93
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
Standard InChI: InChI=1S/C41H55N7O10/c1-7-22(3)34(39(55)46-32(41(57)58)19-27-21-42-29-17-13-12-16-28(27)29)48-40(56)35(23(4)8-2)47-38(54)31(20-33(50)51)45-36(52)24(5)43-37(53)30(44-25(6)49)18-26-14-10-9-11-15-26/h9-17,21-24,30-32,34-35,42H,7-8,18-20H2,1-6H3,(H,43,53)(H,44,49)(H,45,52)(H,46,55)(H,47,54)(H,48,56)(H,50,51)(H,57,58)/t22-,23-,24-,30+,31-,32-,34-,35-/m0/s1
Standard InChI Key: IWSSIMWXLDYURU-VDRLPZNMSA-N
Associated Targets(Human)
Endothelin receptor ET-A 5008 Activities
Associated Targets(non-human)
Endothelin receptor 172 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Endothelin receptor ET-B 454 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Oryctolagus cuniculus 11301 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Protein | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 805.93 | Molecular Weight (Monoisotopic): 805.4010 | AlogP: 1.55 | #Rotatable Bonds: 22 |
| Polar Surface Area: 264.99 | Molecular Species: ACID | HBA: 8 | HBD: 9 |
| #RO5 Violations: 2 | HBA (Lipinski): 17 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.73 | CX Basic pKa: | CX LogP: 1.99 | CX LogD: -4.28 |
| Aromatic Rings: 3 | Heavy Atoms: 58 | QED Weighted: 0.07 | Np Likeness Score: 0.06 |
References
| 1. Doherty AM, Cody WL, DePue PL, He JX, Waite LA, Leonard DM, Leitz NL, Dudley DT, Rapundalo ST, Hingorani GP.. (1993) Structure-activity relationships of C-terminal endothelin hexapeptide antagonists., 36 (18): [PMID:8410970] [10.1021/jm00070a001] |
Source
Source(1):