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ID: ALA1402793
Max Phase: Preclinical
Molecular Formula: C23H25N3O6S2
Molecular Weight: 503.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1OC(C)C(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1
Standard InChI: InChI=1S/C23H25N3O6S2/c1-16(32-21-6-4-3-5-20(21)30-2)22(27)25-23-24-19(15-33-23)17-7-9-18(10-8-17)34(28,29)26-11-13-31-14-12-26/h3-10,15-16H,11-14H2,1-2H3,(H,24,25,27)
Standard InChI Key: WNUQKYGJFCRVFN-UHFFFAOYSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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HEK293 (82097 Activities)
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GMNN Tbio Geminin (128009 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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Associated Targets(non-human)
ampC Beta-lactamase AmpC (62480 Activities)
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Plasmodium falciparum (966862 Activities)
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CCT2 T-complex protein 1 subunit beta (5007 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: 503.60 | Molecular Weight (Monoisotopic): 503.1185 | AlogP: 3.25 | #Rotatable Bonds: 8 |
| Polar Surface Area: 107.06 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.63 | CX Basic pKa: | CX LogP: 3.35 | CX LogD: 3.16 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.50 | Np Likeness Score: -2.11 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):