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ID: ALA1316074
Max Phase: Preclinical
Molecular Formula: C15H14N2O3
Molecular Weight: 270.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)nc1
Standard InChI: InChI=1S/C15H14N2O3/c1-10-2-5-14(16-9-10)17-15(18)11-3-4-12-13(8-11)20-7-6-19-12/h2-5,8-9H,6-7H2,1H3,(H,16,17,18)
Standard InChI Key: MFOUKHPXKUEIGG-UHFFFAOYSA-N
Associated Targets(Human)
RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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HEK293 (82097 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 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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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
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Associated Targets(non-human)
LMP1 Latent membrane protein 1 (726 Activities)
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Plasmodium falciparum (966862 Activities)
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Luciferin 4-monooxygenase (66902 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: 270.29 | Molecular Weight (Monoisotopic): 270.1004 | AlogP: 2.41 | #Rotatable Bonds: 2 |
| Polar Surface Area: 60.45 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.13 | CX LogP: 2.47 | CX LogD: 2.47 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.91 | Np Likeness Score: -1.56 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):