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ID: ALA1385436
Max Phase: Preclinical
Molecular Formula: C26H29N5
Molecular Weight: 411.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(N2CCN(c3ccc(NCc4nc5ccccc5n4C)cc3)CC2)cc1
Standard InChI: InChI=1S/C26H29N5/c1-20-7-11-22(12-8-20)30-15-17-31(18-16-30)23-13-9-21(10-14-23)27-19-26-28-24-5-3-4-6-25(24)29(26)2/h3-14,27H,15-19H2,1-2H3
Standard InChI Key: CTOZSVYWKWJEJU-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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HTT Tchem Huntingtin (19182 Activities)
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SMN1 Tchem Survival motor neuron protein (34246 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)
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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)
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GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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APOBEC3F Tbio DNA dC->dU-editing enzyme APOBEC-3F (14861 Activities)
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GMNN Tbio Geminin (128009 Activities)
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SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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Associated Targets(non-human)
Cruzipain (33337 Activities)
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rev Protein Rev (94 Activities)
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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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ampC Beta-lactamase AmpC (62480 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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gld-1 Female germline-specific tumor suppressor gld-1 (77 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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Trpc4 Short transient receptor potential channel 4 (1615 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 411.55 | Molecular Weight (Monoisotopic): 411.2423 | AlogP: 4.82 | #Rotatable Bonds: 5 |
| Polar Surface Area: 36.33 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.24 | CX LogP: 5.11 | CX LogD: 5.11 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.51 | Np Likeness Score: -1.54 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):