| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5182351
Max Phase: Preclinical
Molecular Formula: C23H21ClF3N5O3
Molecular Weight: 507.90
Associated Items:
Representations
Canonical SMILES: CC(C(=O)Nc1ccc(Oc2cnc(F)cc2Cl)cn1)N1CCC(F)(F)[C@@H](c2ccc(=O)[nH]c2)C1
Standard InChI: InChI=1S/C23H21ClF3N5O3/c1-13(32-7-6-23(26,27)16(12-32)14-2-5-21(33)30-9-14)22(34)31-20-4-3-15(10-29-20)35-18-11-28-19(25)8-17(18)24/h2-5,8-11,13,16H,6-7,12H2,1H3,(H,30,33)(H,29,31,34)/t13?,16-/m1/s1
Standard InChI Key: QTLDRMTVXMRUSU-FQNRMIAFSA-N
Associated Targets(Human)
Mas-related G-protein coupled receptor member X2 67 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 507.90 | Molecular Weight (Monoisotopic): 507.1285 | AlogP: 4.20 | #Rotatable Bonds: 6 |
| Polar Surface Area: 100.21 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.00 | CX Basic pKa: 6.62 | CX LogP: 2.82 | CX LogD: 2.76 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.49 | Np Likeness Score: -1.12 |
References
| 1. Sabnis RW.. (2022) Novel MRGX2 Antagonists for Treating Diseases., 13 (7.0): [PMID:35928854] [10.1021/acsmedchemlett.2c00262] |
Source
Source(1):