| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3349998
Max Phase: Preclinical
Molecular Formula: C36H46N6O6S
Molecular Weight: 690.87
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)[C@@H](C)NC1=O)C2=O
Standard InChI: InChI=1S/C36H46N6O6S/c1-22(2)19-30-35(47)38-26(16-18-49-4)32(44)37-23(3)31(43)40-28(20-24-11-7-5-8-12-24)34(46)41-29(21-25-13-9-6-10-14-25)33(45)39-27-15-17-42(30)36(27)48/h5-15,17,22-23,26-30H,16,18-21H2,1-4H3,(H,37,44)(H,38,47)(H,39,45)(H,40,43)(H,41,46)/t23-,26+,27-,28+,29+,30+/m1/s1
Standard InChI Key: SMUMTHFOZMECNI-GHEWQREDSA-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: 690.87 | Molecular Weight (Monoisotopic): 690.3200 | AlogP: 1.45 | #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: 2.00 | CX LogD: 1.99 |
| Aromatic Rings: 2 | Heavy Atoms: 49 | QED Weighted: 0.27 | Np Likeness Score: 0.59 |
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):