ID: ALA5270465
Chembl Id: CHEMBL5270465
Max Phase: Preclinical
Molecular Formula: C20H19Cl2N3
Molecular Weight: 372.30
Associated Items:
Canonical SMILES: NC1CCN(c2c(-c3cc(Cl)cc(Cl)c3)cnc3ccccc23)CC1
Standard InChI: InChI=1S/C20H19Cl2N3/c21-14-9-13(10-15(22)11-14)18-12-24-19-4-2-1-3-17(19)20(18)25-7-5-16(23)6-8-25/h1-4,9-12,16H,5-8,23H2
Standard InChI Key: LQQAGKUKYRVPHN-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 372.30 | Molecular Weight (Monoisotopic): 371.0956 | AlogP: 5.14 | #Rotatable Bonds: 2 |
| Polar Surface Area: 42.15 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.03 | CX LogP: 4.31 | CX LogD: 1.40 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.68 | Np Likeness Score: -0.93 |
| 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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