| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA313056
Max Phase: Preclinical
Molecular Formula: C37H46N6O11
Molecular Weight: 750.81
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](CCC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
Standard InChI: InChI=1S/C37H46N6O11/c1-4-20(2)32(36(52)42-29(37(53)54)17-23-19-38-25-13-9-8-12-24(23)25)43-35(51)28(18-31(47)48)41-33(49)26(14-15-30(45)46)40-34(50)27(39-21(3)44)16-22-10-6-5-7-11-22/h5-13,19-20,26-29,32,38H,4,14-18H2,1-3H3,(H,39,44)(H,40,50)(H,41,49)(H,42,52)(H,43,51)(H,45,46)(H,47,48)(H,53,54)/t20-,26-,27+,28-,29-,32-/m0/s1
Standard InChI Key: VAUYLEZGYRQZIQ-MBGINICSSA-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: 750.81 | Molecular Weight (Monoisotopic): 750.3225 | AlogP: 0.87 | #Rotatable Bonds: 21 |
| Polar Surface Area: 273.19 | Molecular Species: ACID | HBA: 8 | HBD: 9 |
| #RO5 Violations: 2 | HBA (Lipinski): 17 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.46 | CX Basic pKa: | CX LogP: 0.84 | CX LogD: -8.64 |
| Aromatic Rings: 3 | Heavy Atoms: 54 | QED Weighted: 0.07 | Np Likeness Score: 0.15 |
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):