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ID: ALA1527024
Max Phase: Preclinical
Molecular Formula: C27H35N3O2
Molecular Weight: 433.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(NC(=O)N(Cc2cn(CC)c3ccccc23)C2CCCCCC2)cc1
Standard InChI: InChI=1S/C27H35N3O2/c1-3-29-19-21(25-13-9-10-14-26(25)29)20-30(23-11-7-5-6-8-12-23)27(31)28-22-15-17-24(18-16-22)32-4-2/h9-10,13-19,23H,3-8,11-12,20H2,1-2H3,(H,28,31)
Standard InChI Key: LXASTBUCEYBBKM-UHFFFAOYSA-N
Associated Targets(Human)
SMN1 Tchem Survival motor neuron protein (34246 Activities)
MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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HEK293 (82097 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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ERG Tbio Transcriptional regulator ERG (5589 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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Associated Targets(non-human)
FTL Ferritin light chain (43324 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
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Mechanisms of Action
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Properties
| Molecular Weight: 433.60 | Molecular Weight (Monoisotopic): 433.2729 | AlogP: 6.82 | #Rotatable Bonds: 7 |
| Polar Surface Area: 46.50 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.97 | CX Basic pKa: | CX LogP: 6.17 | CX LogD: 6.17 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.42 | Np Likeness Score: -1.68 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):