ID: ALA5285564
Chembl Id: CHEMBL5285564
Max Phase: Preclinical
Molecular Formula: C28H22FN5O
Molecular Weight: 463.52
Associated Items:
Canonical SMILES: N#Cc1cc(F)cc(-c2cnc3ccc(-c4cccc(C#N)c4O)cc3c2N2CCC(N)CC2)c1
Standard InChI: InChI=1S/C28H22FN5O/c29-21-11-17(14-30)10-20(12-21)25-16-33-26-5-4-18(23-3-1-2-19(15-31)28(23)35)13-24(26)27(25)34-8-6-22(32)7-9-34/h1-5,10-13,16,22,35H,6-9,32H2
Standard InChI Key: LEHRPCYLYKNQRN-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: 463.52 | Molecular Weight (Monoisotopic): 463.1808 | AlogP: 5.08 | #Rotatable Bonds: 3 |
| Polar Surface Area: 109.96 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.17 | CX Basic pKa: 10.03 | CX LogP: 3.38 | CX LogD: 2.67 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.44 | Np Likeness Score: -0.92 |
| 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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