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ID: ALA1586527
Max Phase: Preclinical
Molecular Formula: C23H26N2O5
Molecular Weight: 410.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)C1c1ccncc1
Standard InChI: InChI=1S/C23H26N2O5/c1-15(2)30-18-7-5-17(6-8-18)21(26)19-20(16-9-11-24-12-10-16)25(13-4-14-29-3)23(28)22(19)27/h5-12,15,20,27H,4,13-14H2,1-3H3
Standard InChI Key: URTOGTLCYVIIDU-UHFFFAOYSA-N
Associated Targets(Human)
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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GMNN Tbio Geminin (128009 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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Associated Targets(non-human)
NS1 Nonstructural protein 1 (33327 Activities)
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ampC Beta-lactamase AmpC (62480 Activities)
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Impa1 Inositol monophosphatase 1 (16203 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: 410.47 | Molecular Weight (Monoisotopic): 410.1842 | AlogP: 3.48 | #Rotatable Bonds: 9 |
| Polar Surface Area: 88.96 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.46 | CX Basic pKa: 4.03 | CX LogP: 1.66 | CX LogD: 1.66 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.50 | Np Likeness Score: -1.25 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):