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ID: ALA1322310
Max Phase: Preclinical
Molecular Formula: C23H25N3O3S
Molecular Weight: 423.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)C(=O)CSc1nc(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1
Standard InChI: InChI=1S/C23H25N3O3S/c1-3-25(4-2)20(27)16-30-23-24-21(28)19(15-17-11-7-5-8-12-17)22(29)26(23)18-13-9-6-10-14-18/h5-14,28H,3-4,15-16H2,1-2H3
Standard InChI Key: FMGQSNGHLIFPAY-UHFFFAOYSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Prion protein 409 Activities
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Associated Targets(non-human)
Nonstructural protein 1 33327 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
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Properties
| Molecular Weight: 423.54 | Molecular Weight (Monoisotopic): 423.1617 | AlogP: 3.49 | #Rotatable Bonds: 8 |
| Polar Surface Area: 75.43 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.77 | CX Basic pKa: | CX LogP: 4.38 | CX LogD: 4.38 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.44 | Np Likeness Score: -1.59 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):