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ID: ALA4061901
Max Phase: Preclinical
Molecular Formula: C18H26N4O2
Molecular Weight: 330.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)N1CCC(N(C)C(=O)c2cn(C)c(=O)c3[nH]ccc23)CC1
Standard InChI: InChI=1S/C18H26N4O2/c1-12(2)22-9-6-13(7-10-22)21(4)17(23)15-11-20(3)18(24)16-14(15)5-8-19-16/h5,8,11-13,19H,6-7,9-10H2,1-4H3
Standard InChI Key: UCWKWRGXGSXQND-UHFFFAOYSA-N
Associated Targets(Human)
Cat eye syndrome critical region protein 2 340 Activities
Bromodomain-containing protein 4 13122 Activities
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Transcription initiation factor TFIID subunit 1 441 Activities
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Bromodomain-containing protein 9 684 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 330.43 | Molecular Weight (Monoisotopic): 330.2056 | AlogP: 1.81 | #Rotatable Bonds: 3 |
| Polar Surface Area: 61.34 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.73 | CX Basic pKa: 9.12 | CX LogP: 0.48 | CX LogD: -1.25 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.93 | Np Likeness Score: -1.30 |
References
| 1. Crawford TD, Audia JE, Bellon S, Burdick DJ, Bommi-Reddy A, Côté A, Cummings RT, Duplessis M, Flynn EM, Hewitt M, Huang HR, Jayaram H, Jiang Y, Joshi S, Kiefer JR, Murray J, Nasveschuk CG, Neiss A, Pardo E, Romero FA, Sandy P, Sims RJ, Tang Y, Taylor AM, Tsui V, Wang J, Wang S, Wang Y, Xu Z, Zawadzke L, Zhu X, Albrecht BK, Magnuson SR, Cochran AG.. (2017) GNE-886: A Potent and Selective Inhibitor of the Cat Eye Syndrome Chromosome Region Candidate 2 Bromodomain (CECR2)., 8 (7): [PMID:28740608] [10.1021/acsmedchemlett.7b00132] |
Source
Source(1):