ID: ALA5285428
Chembl Id: CHEMBL5285428
Max Phase: Preclinical
Molecular Formula: C30H37N3O
Molecular Weight: 455.65
Associated Items:
Canonical SMILES: CCCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@H]3C[C@@H]3c3ccccn3)cc2)cc1
Standard InChI: InChI=1S/C30H37N3O/c1-4-8-22-10-12-23(13-11-22)24-14-16-25(17-15-24)33(20-28(31)21(3)5-2)30(34)27-19-26(27)29-9-6-7-18-32-29/h6-7,9-18,21,26-28H,4-5,8,19-20,31H2,1-3H3/t21-,26-,27-,28+/m0/s1
Standard InChI Key: OBGKRTYDTRUMGO-WNQFUHBBSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 455.65 | Molecular Weight (Monoisotopic): 455.2937 | AlogP: 6.21 | #Rotatable Bonds: 10 |
| Polar Surface Area: 59.22 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.30 | CX LogP: 6.19 | CX LogD: 4.31 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.40 | Np Likeness Score: -0.63 |
| 1. Decker AM, Rahman MT, Kormos CM, Hesk D, Darcq E, Kieffer BL, Jin C.. (2023) Synthesis and pharmacological validation of a novel radioligand for the orphan GPR88 receptor., 80 [PMID:36587872] [10.1016/j.bmcl.2022.129120] |
Source(1):
