| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3350016
Max Phase: Preclinical
Molecular Formula: C39H46N6O6S
Molecular Weight: 726.90
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@](C)(c3cccc4ccccc34)NC(=O)CNC1=O)C2=O
Standard InChI: InChI=1S/C39H46N6O6S/c1-24(2)21-32-36(49)41-29(18-20-52-4)34(47)40-23-33(46)44-39(3,28-16-10-14-26-13-8-9-15-27(26)28)38(51)43-31(22-25-11-6-5-7-12-25)35(48)42-30-17-19-45(32)37(30)50/h5-17,19,24,29-32H,18,20-23H2,1-4H3,(H,40,47)(H,41,49)(H,42,48)(H,43,51)(H,44,46)/t29-,30+,31-,32-,39-/m0/s1
Standard InChI Key: ZHHNYUHLHUHISY-ONOUUESASA-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: 726.90 | Molecular Weight (Monoisotopic): 726.3200 | AlogP: 2.52 | #Rotatable Bonds: 8 |
| 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: 10.31 | CX Basic pKa: | CX LogP: 2.56 | CX LogD: 2.56 |
| Aromatic Rings: 3 | Heavy Atoms: 52 | QED Weighted: 0.24 | Np Likeness Score: 0.50 |
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):