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ID: ALA1511743
Max Phase: Preclinical
Molecular Formula: C23H24N4O6
Molecular Weight: 452.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CCN2C(=O)NC(=O)/C(=C\Nc3ccc(NC(C)=O)cc3)C2=O)cc1OC
Standard InChI: InChI=1S/C23H24N4O6/c1-14(28)25-17-7-5-16(6-8-17)24-13-18-21(29)26-23(31)27(22(18)30)11-10-15-4-9-19(32-2)20(12-15)33-3/h4-9,12-13,24H,10-11H2,1-3H3,(H,25,28)(H,26,29,31)/b18-13+
Standard InChI Key: YIYRLFJOQLGDMQ-QGOAFFKASA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
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RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)
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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)
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GMNN Tbio Geminin (128009 Activities)
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SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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Associated Targets(non-human)
mex-5 Zinc finger protein mex-5 (1676 Activities)
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pos-1 Cytoplasmic zinc-finger protein (1690 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: 452.47 | Molecular Weight (Monoisotopic): 452.1696 | AlogP: 2.28 | #Rotatable Bonds: 8 |
| Polar Surface Area: 126.07 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.06 | CX Basic pKa: | CX LogP: 1.18 | CX LogD: 0.69 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.41 | Np Likeness Score: -1.12 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):