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ID: ALA1994856
Max Phase: Preclinical
Molecular Formula: C25H20N2O5
Molecular Weight: 428.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2cc(C(=O)NCc3ccccc3)/c(=N/c3ccc(C(=O)O)cc3)oc2c1
Standard InChI: InChI=1S/C25H20N2O5/c1-31-20-12-9-18-13-21(23(28)26-15-16-5-3-2-4-6-16)24(32-22(18)14-20)27-19-10-7-17(8-11-19)25(29)30/h2-14H,15H2,1H3,(H,26,28)(H,29,30)/b27-24-
Standard InChI Key: JLQPJDWXUYQTIE-PNHLSOANSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
Survival motor neuron protein 34246 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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DNA polymerase eta 21678 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Geminin 128009 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
Streptococcus 3973 Activities
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Streptococcus sp. 'group A' 3417 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Streptokinase A 5805 Activities
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Plasmodium falciparum 966862 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 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
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Properties
| Molecular Weight: 428.44 | Molecular Weight (Monoisotopic): 428.1372 | AlogP: 4.30 | #Rotatable Bonds: 6 |
| Polar Surface Area: 101.13 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.04 | CX Basic pKa: 0.74 | CX LogP: 4.17 | CX LogD: 1.04 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.48 | Np Likeness Score: -0.94 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):