| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3349990
Max Phase: Preclinical
Molecular Formula: C41H54N8O7S
Molecular Weight: 803.00
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O
Standard InChI: InChI=1S/C41H54N8O7S/c1-24(2)20-31-38(53)45-30(17-19-57-3)37(52)44-29(15-16-35(42)50)36(51)46-32(22-26-23-43-28-13-8-7-12-27(26)28)39(54)48-33(21-25-10-5-4-6-11-25)41(56)49-18-9-14-34(49)40(55)47-31/h4-8,10-13,23-24,29-34,43H,9,14-22H2,1-3H3,(H2,42,50)(H,44,52)(H,45,53)(H,46,51)(H,47,55)(H,48,54)/t29-,30-,31-,32-,33-,34+/m0/s1
Standard InChI Key: GSJQRVOGSIPXIA-SKYWUHBASA-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: 803.00 | Molecular Weight (Monoisotopic): 802.3836 | AlogP: 1.45 | #Rotatable Bonds: 12 |
| Polar Surface Area: 224.69 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.49 | CX Basic pKa: | CX LogP: 1.21 | CX LogD: 1.21 |
| Aromatic Rings: 3 | Heavy Atoms: 57 | QED Weighted: 0.14 | Np Likeness Score: 0.38 |
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):