ID: ALA5288602
Chembl Id: CHEMBL5288602
Max Phase: Preclinical
Molecular Formula: C27H25N5O2
Molecular Weight: 451.53
Associated Items:
Canonical SMILES: COc1cc(-c2cnc3ccc(-c4cccc(C#N)c4O)cc3c2N2CCC(N)CC2)ccn1
Standard InChI: InChI=1S/C27H25N5O2/c1-34-25-14-18(7-10-30-25)23-16-31-24-6-5-17(21-4-2-3-19(15-28)27(21)33)13-22(24)26(23)32-11-8-20(29)9-12-32/h2-7,10,13-14,16,20,33H,8-9,11-12,29H2,1H3
Standard InChI Key: UYPLBIIEBVKZPV-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: 451.53 | Molecular Weight (Monoisotopic): 451.2008 | AlogP: 4.48 | #Rotatable Bonds: 4 |
| Polar Surface Area: 108.29 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.08 | CX Basic pKa: 10.03 | CX LogP: 2.60 | CX LogD: 1.75 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.47 | Np Likeness Score: -0.82 |
| 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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