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ID: ALA4566599
Max Phase: Preclinical
Molecular Formula: C22H24N4O4
Molecular Weight: 408.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CCCn1cc(-c2cnc(OC)c(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O
Standard InChI: InChI=1S/C22H24N4O4/c1-3-4-7-26-14-18(16-5-6-23-19(16)22(26)28)15-12-17(20(29-2)24-13-15)21(27)25-8-10-30-11-9-25/h3,5-6,12-14,23H,1,4,7-11H2,2H3
Standard InChI Key: IPQLFXYRKFCCRJ-UHFFFAOYSA-N
Associated Targets(Human)
Transcription initiation factor TFIID subunit 1 441 Activities
Bromodomain-containing protein 4 13122 Activities
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Bromodomain-containing protein 9 684 Activities
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Cat eye syndrome critical region protein 2 340 Activities
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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 |
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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: 408.46 | Molecular Weight (Monoisotopic): 408.1798 | AlogP: 2.45 | #Rotatable Bonds: 6 |
| Polar Surface Area: 89.45 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.58 | CX Basic pKa: 2.10 | CX LogP: 1.30 | CX LogD: 1.30 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.63 | Np Likeness Score: -0.98 |
References
| 1. Wang S, Tsui V, Crawford TD, Audia JE, Burdick DJ, Beresini MH, Côté A, Cummings R, Duplessis M, Flynn EM, Hewitt MC, Huang HR, Jayaram H, Jiang Y, Joshi S, Murray J, Nasveschuk CG, Pardo E, Poy F, Romero FA, Tang Y, Taylor AM, Wang J, Xu Z, Zawadzke LE, Zhu X, Albrecht BK, Magnuson SR, Bellon S, Cochran AG.. (2018) GNE-371, a Potent and Selective Chemical Probe for the Second Bromodomains of Human Transcription-Initiation-Factor TFIID Subunit 1 and Transcription-Initiation-Factor TFIID Subunit 1-like., 61 (20): [PMID:30289257] [10.1021/acs.jmedchem.8b01225] |
Source
Source(1):