| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA315780
Max Phase: Preclinical
Molecular Formula: C43H58N6O10S
Molecular Weight: 851.04
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](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c1csc2ccccc12)[C@@H](C)CC
Standard InChI: InChI=1S/C43H58N6O10S/c1-8-24(5)35(41(56)48-36(25(6)9-2)42(57)49-37(43(58)59)29-22-60-33-18-14-13-17-28(29)33)47-40(55)32(21-34(51)52)46-38(53)30(19-23(3)4)45-39(54)31(44-26(7)50)20-27-15-11-10-12-16-27/h10-18,22-25,30-32,35-37H,8-9,19-21H2,1-7H3,(H,44,50)(H,45,54)(H,46,53)(H,47,55)(H,48,56)(H,49,57)(H,51,52)(H,58,59)/t24-,25-,30-,31+,32-,35-,36-,37-/m0/s1
Standard InChI Key: PGHGRJJXBOQOPS-PKJZTKIMSA-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: 851.04 | Molecular Weight (Monoisotopic): 850.3935 | AlogP: 3.44 | #Rotatable Bonds: 23 |
| Polar Surface Area: 249.20 | Molecular Species: ACID | HBA: 9 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.97 | CX Basic pKa: | CX LogP: 3.73 | CX LogD: -2.23 |
| Aromatic Rings: 3 | Heavy Atoms: 60 | QED Weighted: 0.07 | Np Likeness Score: -0.14 |
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):