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ID: ALA1605788
Max Phase: Preclinical
Molecular Formula: C20H22N4O3S2
Molecular Weight: 430.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(OCC(=O)NNC(=O)C(C)Sc2ncnc3sc(C)c(C)c23)cc1
Standard InChI: InChI=1S/C20H22N4O3S2/c1-11-5-7-15(8-6-11)27-9-16(25)23-24-18(26)14(4)29-20-17-12(2)13(3)28-19(17)21-10-22-20/h5-8,10,14H,9H2,1-4H3,(H,23,25)(H,24,26)
Standard InChI Key: HJMFRQQYJZFZGD-UHFFFAOYSA-N
Associated Targets(Human)
Aldehyde dehydrogenase 1A1 77053 Activities
15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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DNA polymerase beta 23632 Activities
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Beta-glucocerebrosidase 14647 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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DNA polymerase eta 21678 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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TAR DNA-binding protein 43 40113 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Calpain 2 1172 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Inositol monophosphatase 1 16203 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: 430.56 | Molecular Weight (Monoisotopic): 430.1133 | AlogP: 3.32 | #Rotatable Bonds: 6 |
| Polar Surface Area: 93.21 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.02 | CX Basic pKa: 1.40 | CX LogP: 4.04 | CX LogD: 4.04 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.35 | Np Likeness Score: -2.30 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):