| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4757433
Max Phase: Preclinical
Molecular Formula: C26H42N10O5
Molecular Weight: 574.69
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
Standard InChI: InChI=1S/C26H42N10O5/c27-17(9-4-12-32-25(28)29)23(39)36-14-6-11-20(36)22(38)34-18(10-5-13-33-26(30)31)21(37)35-19(24(40)41)15-16-7-2-1-3-8-16/h1-3,7-8,17-20H,4-6,9-15,27H2,(H,34,38)(H,35,37)(H,40,41)(H4,28,29,32)(H4,30,31,33)/t17-,18-,19-,20-/m0/s1
Standard InChI Key: OYHLDSHLDVTDMB-MUGJNUQGSA-N
Associated Targets(non-human)
Amiloride-sensitive cation channel 3 22 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 574.69 | Molecular Weight (Monoisotopic): 574.3340 | AlogP: -1.87 | #Rotatable Bonds: 16 |
| Polar Surface Area: 265.63 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 10 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 13 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.82 | CX Basic pKa: 11.90 | CX LogP: -4.12 | CX LogD: -6.65 |
| Aromatic Rings: 1 | Heavy Atoms: 41 | QED Weighted: 0.06 | Np Likeness Score: -0.02 |
References
| 1. Turner, Ashlin, Kaas, Quentin, Craik, David J.. (2020) Hormone-like conopeptides - new tools for pharmaceutical design, 11 (11): [PMID:34095838] [10.1039/d0md00173b] |
Source
Source(1):