| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3349531
Max Phase: Preclinical
Molecular Formula: C36H47N7O6S
Molecular Weight: 705.88
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O
Standard InChI: InChI=1S/C36H47N7O6S/c1-21(2)17-28-34(47)40-27(15-16-50-3)33(46)39-26(13-14-31(37)44)32(45)43-30(19-23-20-38-25-12-8-7-11-24(23)25)36(49)42-29(35(48)41-28)18-22-9-5-4-6-10-22/h4-12,20-21,26-30,38H,13-19H2,1-3H3,(H2,37,44)(H,39,46)(H,40,47)(H,41,48)(H,42,49)(H,43,45)/t26-,27-,28-,29-,30-/m0/s1
Standard InChI Key: DEKUMZCJPNNXOG-IIZANFQQSA-N
Associated Targets(non-human)
Neurokinin 2 receptor 373 Activities
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: 705.88 | Molecular Weight (Monoisotopic): 705.3309 | AlogP: 1.46 | #Rotatable Bonds: 12 |
| Polar Surface Area: 204.38 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.57 | CX Basic pKa: | CX LogP: 1.47 | CX LogD: 1.47 |
| Aromatic Rings: 3 | Heavy Atoms: 50 | QED Weighted: 0.15 | Np Likeness Score: 0.29 |
References
| 1. Williams BJ, Curtis NR, McKnight AT, Maguire JJ, Young SC, Veber DF, Baker R.. (1993) Cyclic peptides as selective tachykinin antagonists., 36 (1): [PMID:7678430] [10.1021/jm00053a001] |
Source
Source(1):