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ID: ALA1499816
Max Phase: Preclinical
Molecular Formula: C27H22N4O4S2
Molecular Weight: 530.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1NC(=O)CSc1nnc(Cc3cccs3)n1Cc1ccco1)oc1ccccc12
Standard InChI: InChI=1S/C27H22N4O4S2/c1-33-24-13-20-19-8-2-3-9-22(19)35-23(20)14-21(24)28-26(32)16-37-27-30-29-25(12-18-7-5-11-36-18)31(27)15-17-6-4-10-34-17/h2-11,13-14H,12,15-16H2,1H3,(H,28,32)
Standard InChI Key: ICELXSWPQPRVGF-UHFFFAOYSA-N
Associated Targets(Human)
Microtubule-associated protein tau 95507 Activities
Aldehyde dehydrogenase 1A1 77053 Activities
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Neuropeptide S receptor 15785 Activities
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Beta-glucocerebrosidase 14647 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Vitamin D receptor 26531 Activities
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Regulator of G-protein signaling 4 13867 Activities
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Geminin 128009 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Inositol monophosphatase 1 16203 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Multidrug resistance protein CDR1 48 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: 530.63 | Molecular Weight (Monoisotopic): 530.1082 | AlogP: 6.21 | #Rotatable Bonds: 9 |
| Polar Surface Area: 95.32 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.70 | CX Basic pKa: 1.67 | CX LogP: 4.71 | CX LogD: 4.71 |
| Aromatic Rings: 6 | Heavy Atoms: 37 | QED Weighted: 0.22 | Np Likeness Score: -2.28 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):