| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3642167
Max Phase: Preclinical
Molecular Formula: C31H38Cl2N4O4
Molecular Weight: 601.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N1CCC(C(=O)N2CC[C@@H](N(C)C(=O)c3ccc(N4CCOCC4)cc3)[C@H](c3ccc(Cl)c(Cl)c3)C2)CC1
Standard InChI: InChI=1S/C31H38Cl2N4O4/c1-21(38)35-12-9-23(10-13-35)31(40)37-14-11-29(26(20-37)24-5-8-27(32)28(33)19-24)34(2)30(39)22-3-6-25(7-4-22)36-15-17-41-18-16-36/h3-8,19,23,26,29H,9-18,20H2,1-2H3/t26-,29+/m0/s1
Standard InChI Key: HBSNGWZAWTZUKT-LITSAYRRSA-N
Associated Targets(Human)
Neurokinin 2 receptor 3341 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: 601.58 | Molecular Weight (Monoisotopic): 600.2270 | AlogP: 4.55 | #Rotatable Bonds: 5 |
| Polar Surface Area: 73.40 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.21 | CX LogP: 2.95 | CX LogD: 2.95 |
| Aromatic Rings: 2 | Heavy Atoms: 41 | QED Weighted: 0.50 | Np Likeness Score: -1.36 |
References
| 1. (2013) Nitrogen-containing heterocyclic compound and use thereof, |
Source
Source(1):