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ID: ALA1579137
Max Phase: Preclinical
Molecular Formula: C15H18N4O4
Molecular Weight: 318.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C\NN1CCCCC1
Standard InChI: InChI=1S/C15H18N4O4/c20-13-12(9-16-18-6-2-1-3-7-18)14(21)19(15(22)17-13)10-11-5-4-8-23-11/h4-5,8-9,16H,1-3,6-7,10H2,(H,17,20,22)/b12-9-
Standard InChI Key: LNDLUEIJJFUBFH-XFXZXTDPSA-N
Associated Targets(Human)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)
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POLB Tchem DNA polymerase beta (23632 Activities)
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GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)
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KAT2A Tchem Histone acetyltransferase GCN5 (14285 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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POLK Tbio DNA polymerase kappa (8653 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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Associated Targets(non-human)
TGR Thioredoxin glutathione reductase (28579 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: 318.33 | Molecular Weight (Monoisotopic): 318.1328 | AlogP: 0.73 | #Rotatable Bonds: 4 |
| Polar Surface Area: 94.89 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.04 | CX Basic pKa: 2.24 | CX LogP: -0.21 | CX LogD: -0.71 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.63 | Np Likeness Score: -1.56 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):