| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268837
Max Phase: Preclinical
Molecular Formula: C27H22F2N4
Molecular Weight: 440.50
Associated Items:
Representations
Canonical SMILES: N#Cc1cccc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC(N)CC4)c3c2)c1
Standard InChI: InChI=1S/C27H22F2N4/c28-21-11-20(12-22(29)14-21)25-16-32-26-5-4-19(18-3-1-2-17(10-18)15-30)13-24(26)27(25)33-8-6-23(31)7-9-33/h1-5,10-14,16,23H,6-9,31H2
Standard InChI Key: XZPVJOHSMQBKNV-UHFFFAOYSA-N
Associated Targets(Human)
Somatostatin receptor 2 1526 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: 440.50 | Molecular Weight (Monoisotopic): 440.1813 | AlogP: 5.65 | #Rotatable Bonds: 3 |
| Polar Surface Area: 65.94 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.03 | CX LogP: 4.89 | CX LogD: 2.02 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.45 | Np Likeness Score: -1.12 |
References
| 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
Source(1):