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ID: ALA1388553
Max Phase: Preclinical
Molecular Formula: C20H32ClN5O3
Molecular Weight: 371.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Nc1ccc(N2CCN(CCCCN3C(=O)C4CCCN4C3=O)CC2)cc1.O
Standard InChI: InChI=1S/C20H29N5O2.ClH.H2O/c21-16-5-7-17(8-6-16)23-14-12-22(13-15-23)9-1-2-10-25-19(26)18-4-3-11-24(18)20(25)27;;/h5-8,18H,1-4,9-15,21H2;1H;1H2
Standard InChI Key: QWPTUXYDCKCCOH-UHFFFAOYSA-N
Associated Targets(Human)
Thyroid hormone receptor beta-1 7926 Activities
ATP-dependent DNA helicase Q1 5575 Activities
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Lysine-specific demethylase 4D-like 40243 Activities
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Survival motor neuron protein 34246 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
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DNA polymerase iota 116820 Activities
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Ataxin-2 54410 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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DNA repair protein RAD52 homolog 856 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Beta-lactamase AmpC 62480 Activities
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Glutathione-S-transferase 103 Activities
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Human immunodeficiency virus type 1 Tat protein 1183 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: 371.49 | Molecular Weight (Monoisotopic): 371.2321 | AlogP: 1.60 | #Rotatable Bonds: 6 |
| Polar Surface Area: 73.12 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.50 | CX Basic pKa: 8.30 | CX LogP: 1.12 | CX LogD: 0.16 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.47 | Np Likeness Score: -1.14 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):