| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3350013
Max Phase: Preclinical
Molecular Formula: C35H44N6O6S
Molecular Weight: 676.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSCC[C@@H]1NC(=O)[C@H](CC(C)C)N2C=C[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)CNC1=O)C2=O
Standard InChI: InChI=1S/C35H44N6O6S/c1-22(2)18-29-34(46)38-25(15-17-48-3)31(43)36-21-30(42)37-27(19-23-10-6-4-7-11-23)32(44)40-28(20-24-12-8-5-9-13-24)33(45)39-26-14-16-41(29)35(26)47/h4-14,16,22,25-29H,15,17-21H2,1-3H3,(H,36,43)(H,37,42)(H,38,46)(H,39,45)(H,40,44)/t25-,26+,27-,28-,29-/m0/s1
Standard InChI Key: GYZOWTXNXFMUOK-YFXPIYGVSA-N
Associated Targets(non-human)
Neurokinin 2 receptor 373 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 676.84 | Molecular Weight (Monoisotopic): 676.3043 | AlogP: 1.06 | #Rotatable Bonds: 9 |
| Polar Surface Area: 165.81 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.39 | CX Basic pKa: | CX LogP: 1.43 | CX LogD: 1.43 |
| Aromatic Rings: 2 | Heavy Atoms: 48 | QED Weighted: 0.27 | Np Likeness Score: 0.63 |
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):