| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5220732
Max Phase: Preclinical
Molecular Formula: C23H22N6O2
Molecular Weight: 414.47
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(C2(C(=O)N3CCC[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC2)cc1
Standard InChI: InChI=1S/C23H22N6O2/c24-13-15-4-6-16(7-5-15)23(10-2-11-23)22(31)29-12-1-3-19(29)21(30)27-20-9-8-17-18(26-20)14-25-28-17/h4-9,14,19H,1-3,10-12H2,(H,25,28)(H,26,27,30)/t19-/m1/s1
Standard InChI Key: XABRYFHVZCVAPG-LJQANCHMSA-N
Associated Targets(Human)
Histone acetyltransferase p300 1259 Activities
CREB-binding protein/Histone acetyltransferase p300 392 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 414.47 | Molecular Weight (Monoisotopic): 414.1804 | AlogP: 2.88 | #Rotatable Bonds: 4 |
| Polar Surface Area: 114.77 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.90 | CX Basic pKa: 1.33 | CX LogP: 2.80 | CX LogD: 2.79 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.68 | Np Likeness Score: -1.71 |
References
| 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] |
Source
Source(1):