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ID: ALA1414952
Max Phase: Preclinical
Molecular Formula: C25H29N3O4S
Molecular Weight: 467.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCC(c2ccco2)N2CCCC2)c1
Standard InChI: InChI=1S/C25H29N3O4S/c1-2-28(21-11-4-3-5-12-21)33(30,31)22-13-8-10-20(18-22)25(29)26-19-23(24-14-9-17-32-24)27-15-6-7-16-27/h3-5,8-14,17-18,23H,2,6-7,15-16,19H2,1H3,(H,26,29)
Standard InChI Key: QZTWDZQDTLZSQV-UHFFFAOYSA-N
Associated Targets(Human)
SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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Associated Targets(non-human)
TGR Thioredoxin glutathione reductase (28579 Activities)
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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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 467.59 | Molecular Weight (Monoisotopic): 467.1879 | AlogP: 4.06 | #Rotatable Bonds: 9 |
| Polar Surface Area: 82.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.97 | CX Basic pKa: 7.40 | CX LogP: 3.38 | CX LogD: 3.08 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.51 | Np Likeness Score: -2.21 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):