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ID: ALA1414317
Max Phase: Preclinical
Molecular Formula: C20H24N4OS
Molecular Weight: 368.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCn1c(C)c(C(C)=O)c(N2CCN(c3ccccc3)CC2)nc1=S
Standard InChI: InChI=1S/C20H24N4OS/c1-4-10-24-15(2)18(16(3)25)19(21-20(24)26)23-13-11-22(12-14-23)17-8-6-5-7-9-17/h4-9H,1,10-14H2,2-3H3
Standard InChI Key: GAEPNTBTWQYNRN-UHFFFAOYSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 1A2 26471 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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Associated Targets(non-human)
4'-phosphopantetheinyl transferase ffp 24982 Activities
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Plasmodium falciparum 966862 Activities
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Glutathione-S-transferase 103 Activities
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Human immunodeficiency virus type 1 Tat protein 1183 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: 368.51 | Molecular Weight (Monoisotopic): 368.1671 | AlogP: 3.64 | #Rotatable Bonds: 5 |
| Polar Surface Area: 41.37 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.43 | CX LogP: 3.00 | CX LogD: 3.00 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.46 | Np Likeness Score: -1.30 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):