ID: ALA5267035
Chembl Id: CHEMBL5267035
Max Phase: Preclinical
Molecular Formula: C26H23F2N3O
Molecular Weight: 431.49
Associated Items:
Canonical SMILES: NC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4ccc(O)cc4)cc23)CC1
Standard InChI: InChI=1S/C26H23F2N3O/c27-19-11-18(12-20(28)14-19)24-15-30-25-6-3-17(16-1-4-22(32)5-2-16)13-23(25)26(24)31-9-7-21(29)8-10-31/h1-6,11-15,21,32H,7-10,29H2
Standard InChI Key: RCYSTJOLZKZVOO-UHFFFAOYSA-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: 431.49 | Molecular Weight (Monoisotopic): 431.1809 | AlogP: 5.48 | #Rotatable Bonds: 3 |
| Polar Surface Area: 62.38 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.66 | CX Basic pKa: 10.27 | CX LogP: 4.11 | CX LogD: 1.90 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.45 | Np Likeness Score: -0.58 |
| 1. Zhao J, Wang S, Markison S, Kim SH, Han S, Chen M, Kusnetzow AK, Rico-Bautista E, Johns M, Luo R, Struthers RS, Madan A, Zhu Y, Betz SF.. (2023) Discovery of Paltusotine (CRN00808), a Potent, Selective, and Orally Bioavailable Non-peptide SST2 Agonist., 14 (1.0): [PMID:36655128] [10.1021/acsmedchemlett.2c00431] |
Source(1):
