| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA86737
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](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
Standard InChI: InChI=1S/C41H55N7O10/c1-7-23(4)35(40(56)43-24(5)36(52)47-33(41(57)58)19-27-21-42-29-16-12-11-15-28(27)29)48-39(55)32(20-34(50)51)46-37(53)30(17-22(2)3)45-38(54)31(44-25(6)49)18-26-13-9-8-10-14-26/h8-16,21-24,30-33,35,42H,7,17-20H2,1-6H3,(H,43,56)(H,44,49)(H,45,54)(H,46,53)(H,47,52)(H,48,55)(H,50,51)(H,57,58)/t23-,24-,30-,31+,32-,33-,35-/m0/s1
Standard InChI Key: NJCZWMGWYONMBK-DTQZHFBISA-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: 3.70 | CX Basic pKa: | CX LogP: 1.91 | CX LogD: -4.33 |
| Aromatic Rings: 3 | Heavy Atoms: 58 | QED Weighted: 0.07 | Np Likeness Score: 0.07 |
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):