| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197398
Max Phase: Preclinical
Molecular Formula: C29H30FN5O3
Molecular Weight: 515.59
Associated Items:
Representations
Canonical SMILES: CCc1cccc(CC)c1-n1c(-c2ccn(C)n2)nc(=O)c(C(=O)N2CC[C@H](c3ccccc3F)C2)c1O
Standard InChI: InChI=1S/C29H30FN5O3/c1-4-18-9-8-10-19(5-2)25(18)35-26(23-14-15-33(3)32-23)31-27(36)24(29(35)38)28(37)34-16-13-20(17-34)21-11-6-7-12-22(21)30/h6-12,14-15,20,38H,4-5,13,16-17H2,1-3H3/t20-/m0/s1
Standard InChI Key: DGVLFASAPIUBMI-FQEVSTJZSA-N
Associated Targets(Human)
Apelin receptor 3301 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: 515.59 | Molecular Weight (Monoisotopic): 515.2333 | AlogP: 4.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 93.25 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.74 | CX Basic pKa: 1.03 | CX LogP: 5.07 | CX LogD: 4.33 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.41 | Np Likeness Score: -1.37 |
References
| 1. Meng W, Pi Z, Brigance R, Rossi KA, Schumacher WA, Bostwick JS, Gargalovic PS, Onorato JM, Luk CE, Generaux CN, Wang T, Wexler RR, Finlay HJ.. (2021) Identification of a Hydroxypyrimidinone Compound (21) as a Potent APJ Receptor Agonist for the Potential Treatment of Heart Failure., 64 (24.0): [PMID:34855405] [10.1021/acs.jmedchem.1c01504] |
Source
Source(1):