ID: ALA5219712
Chembl Id: CHEMBL5219712
PubChem CID: 165416302
Max Phase: Preclinical
Molecular Formula: C26H30ClN3O3
Molecular Weight: 468.00
Associated Items:
Canonical SMILES: CNC(=O)c1cccc(CNC(=O)[C@H]2CCCN2C(=O)C2(c3ccc(Cl)cc3)CCCC2)c1
Standard InChI: InChI=1S/C26H30ClN3O3/c1-28-23(31)19-7-4-6-18(16-19)17-29-24(32)22-8-5-15-30(22)25(33)26(13-2-3-14-26)20-9-11-21(27)12-10-20/h4,6-7,9-12,16,22H,2-3,5,8,13-15,17H2,1H3,(H,28,31)(H,29,32)/t22-/m1/s1
Standard InChI Key: FKSCOWJURPRAGR-JOCHJYFZSA-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: 468.00 | Molecular Weight (Monoisotopic): 467.1976 | AlogP: 3.82 | #Rotatable Bonds: 6 |
| Polar Surface Area: 78.51 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.69 | CX LogD: 3.69 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.68 | Np Likeness Score: -1.26 |
| 1. Tian X, Suarez D, Thomson D, Li W, King EA, LaFrance L, Boehm J, Barton L, Di Marco C, Martyr C, Thalji R, Medina J, Knight S, Heerding D, Gao E, Nartey E, Cecconie T, Nixon C, Zhang G, Berrodin TJ, Phelps C, Patel A, Bai X, Lind K, Prabhu N, Messer J, Zhu Z, Shewchuk L, Reid R, Graves AP, McHugh C, Mangatt B.. (2022) Discovery of Proline-Based p300/CBP Inhibitors Using DNA-Encoded Library Technology in Combination with High-Throughput Screening., 65 (21.0): [PMID:36302181] [10.1021/acs.jmedchem.2c00670] |
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