| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4855456
Max Phase: Preclinical
Molecular Formula: C21H25N5O
Molecular Weight: 363.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cncc(-c2cnc(NC3CCN(C)CC3)c3[nH]c(=O)c(C)cc23)c1
Standard InChI: InChI=1S/C21H25N5O/c1-13-8-15(11-22-10-13)18-12-23-20(24-16-4-6-26(3)7-5-16)19-17(18)9-14(2)21(27)25-19/h8-12,16H,4-7H2,1-3H3,(H,23,24)(H,25,27)
Standard InChI Key: YZDIVCSVYIVOCO-UHFFFAOYSA-N
Associated Targets(Human)
Transcription initiation factor TFIID subunit 1 441 Activities
Bromodomain-containing protein 4 13122 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ATPase family AAA domain-containing protein 2 598 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: Unknown | 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 |
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Properties
| Molecular Weight: 363.47 | Molecular Weight (Monoisotopic): 363.2059 | AlogP: 3.11 | #Rotatable Bonds: 3 |
| Polar Surface Area: 73.91 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.92 | CX Basic pKa: 8.55 | CX LogP: 1.81 | CX LogD: 0.63 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.75 | Np Likeness Score: -0.92 |
References
| 1. Clegg MA, Theodoulou NH, Bamborough P, Chung CW, Craggs PD, Demont EH, Gordon LJ, Liwicki GM, Phillipou A, Tomkinson NCO, Prinjha RK, Humphreys PG.. (2021) Optimization of Naphthyridones into Selective TATA-Binding Protein Associated Factor 1 (TAF1) Bromodomain Inhibitors., 12 (8.0): [PMID:34413961] [10.1021/acsmedchemlett.1c00294] |
Source
Source(1):