| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA182852
Max Phase: Preclinical
Molecular Formula: C24H30N4O3
Molecular Weight: 422.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)NCC(=O)N(C)C
Standard InChI: InChI=1S/C24H30N4O3/c1-17-14-19(11-12-20(17)15-25-24(31)26-16-22(29)27(2)3)23(30)28-13-7-6-9-18-8-4-5-10-21(18)28/h4-5,8,10-12,14H,6-7,9,13,15-16H2,1-3H3,(H2,25,26,31)
Standard InChI Key: KJEZELOIMUVVFM-UHFFFAOYSA-N
Associated Targets(Human)
Vasopressin V2 receptor 2912 Activities
Associated Targets(non-human)
Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Vasopressin V2 receptor 776 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 422.53 | Molecular Weight (Monoisotopic): 422.2318 | AlogP: 2.87 | #Rotatable Bonds: 5 |
| Polar Surface Area: 81.75 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.32 | CX LogD: 2.32 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.78 | Np Likeness Score: -1.83 |
References
| 1. Pitt GR, Batt AR, Haigh RM, Penson AM, Robson PA, Rooker DP, Tartar AL, Trim JE, Yea CM, Roe MB.. (2004) Non-peptide oxytocin agonists., 14 (17): [PMID:15357997] [10.1016/j.bmcl.2004.04.107] |
| 2. Yea CM, Allan CE, Ashworth DM, Barnett J, Baxter AJ, Broadbridge JD, Franklin RJ, Hampton SL, Hudson P, Horton JA, Jenkins PD, Penson AM, Pitt GR, Rivière P, Robson PA, Rooker DP, Semple G, Sheppard A, Haigh RM, Roe MB.. (2008) New benzylureas as a novel series of potent, nonpeptidic vasopressin V2 receptor agonists., 51 (24): [PMID:19053774] [10.1021/jm8008162] |
Source
Source(1):