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ID: ALA1451988
Max Phase: Preclinical
Molecular Formula: C25H21N3O6S
Molecular Weight: 491.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccccc1)c1cnc2ccc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)cc2c1O
Standard InChI: InChI=1S/C25H21N3O6S/c29-24-19-13-18(35(31,32)28-17-6-9-22-23(12-17)34-11-10-33-22)7-8-21(19)26-15-20(24)25(30)27-14-16-4-2-1-3-5-16/h1-9,12-13,15,28H,10-11,14H2,(H,26,29)(H,27,30)
Standard InChI Key: VXOBVITXXIYHST-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Ubiquitin carboxyl-terminal hydrolase BAP1 48 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Arachidonate 15-lipoxygenase, type II 7244 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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DNA polymerase eta 21678 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Ferritin light chain 43324 Activities
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Plasmodium falciparum 966862 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: 491.53 | Molecular Weight (Monoisotopic): 491.1151 | AlogP: 3.44 | #Rotatable Bonds: 6 |
| Polar Surface Area: 126.85 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.70 | CX Basic pKa: 1.37 | CX LogP: 3.28 | CX LogD: 3.10 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.38 | Np Likeness Score: -1.55 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):