| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1762707
Max Phase: Preclinical
Molecular Formula: C31H39Cl3N8O2
Molecular Weight: 662.07
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CN1CCN(c2ccnc(NCCc3ccc(Cl)cc3)n2)CC1)N(CCCN1CCOCC1)Cc1c(Cl)cncc1Cl
Standard InChI: InChI=1S/C31H39Cl3N8O2/c32-25-4-2-24(3-5-25)6-8-36-31-37-9-7-29(38-31)41-14-12-40(13-15-41)23-30(43)42(11-1-10-39-16-18-44-19-17-39)22-26-27(33)20-35-21-28(26)34/h2-5,7,9,20-21H,1,6,8,10-19,22-23H2,(H,36,37,38)
Standard InChI Key: AHWHUDJTTAKVFD-UHFFFAOYSA-N
Associated Targets(Human)
Mas-related G-protein coupled receptor member X1 365 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: 662.07 | Molecular Weight (Monoisotopic): 660.2262 | AlogP: 4.36 | #Rotatable Bonds: 13 |
| Polar Surface Area: 89.96 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.09 | CX LogP: 4.06 | CX LogD: 3.55 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.29 | Np Likeness Score: -1.83 |
References
| 1. Bayrakdarian M, Butterworth J, Hu YJ, Santhakumar V, Tomaszewski MJ.. (2011) Development of 2,4-diaminopyrimidine derivatives as novel SNSR4 antagonists., 21 (7): [PMID:21333534] [10.1016/j.bmcl.2011.01.138] |
| 2. Hin N, Alt J, Zimmermann SC, Delahanty G, Ferraris DV, Rojas C, Li F, Liu Q, Dong X, Slusher BS, Tsukamoto T.. (2014) Peptidomimetics of Arg-Phe-NH2 as small molecule agonists of Mas-related gene C (MrgC) receptors., 22 (21): [PMID:25288495] [10.1016/j.bmc.2014.09.025] |
Source
Source(1):