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ID: ALA1421924
Max Phase: Preclinical
Molecular Formula: C19H16N4O4S
Molecular Weight: 396.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C2C(C#N)=C(N)Oc3[nH]nc(-c4cccs4)c32)cc(OC)c1O
Standard InChI: InChI=1S/C19H16N4O4S/c1-25-11-6-9(7-12(26-2)17(11)24)14-10(8-20)18(21)27-19-15(14)16(22-23-19)13-4-3-5-28-13/h3-7,14,24H,21H2,1-2H3,(H,22,23)
Standard InChI Key: DKCRDHRKFQJGKI-UHFFFAOYSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Microtubule-associated protein tau 95507 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Ubiquitin-conjugating enzyme E2 N 1570 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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Importin subunit beta-1/Snurportin-1 25097 Activities
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DNA polymerase iota 116820 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Transcriptional regulator ERG 5589 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Bcl-2-related protein A1 724 Activities
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Plasmodium falciparum 966862 Activities
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mRNA interferase MazF 968 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 396.43 | Molecular Weight (Monoisotopic): 396.0892 | AlogP: 3.08 | #Rotatable Bonds: 4 |
| Polar Surface Area: 126.41 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.52 | CX Basic pKa: 1.86 | CX LogP: 2.62 | CX LogD: 2.38 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.62 | Np Likeness Score: -1.30 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):