ID: ALA5272881
Chembl Id: CHEMBL5272881
Max Phase: Preclinical
Molecular Formula: C27H23F2N3O2
Molecular Weight: 459.50
Associated Items:
Canonical SMILES: NC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4cccc(C(=O)O)c4)cc23)CC1
Standard InChI: InChI=1S/C27H23F2N3O2/c28-20-11-19(12-21(29)14-20)24-15-31-25-5-4-17(16-2-1-3-18(10-16)27(33)34)13-23(25)26(24)32-8-6-22(30)7-9-32/h1-5,10-15,22H,6-9,30H2,(H,33,34)
Standard InChI Key: JKHPSMJJEJEUCH-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: 459.50 | Molecular Weight (Monoisotopic): 459.1758 | AlogP: 5.47 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.45 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.00 | CX Basic pKa: 10.03 | CX LogP: 2.38 | CX LogD: 2.05 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.42 | Np Likeness Score: -0.76 |
| 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] |
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