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ID: ALA1098843
Max Phase: Preclinical
Molecular Formula: C23H29N3O2
Molecular Weight: 379.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(CO)Oc1cc(NCc2ccccc2)c2ncn(C3CCCC3)c2c1
Standard InChI: InChI=1S/C23H29N3O2/c1-2-19(15-27)28-20-12-21(24-14-17-8-4-3-5-9-17)23-22(13-20)26(16-25-23)18-10-6-7-11-18/h3-5,8-9,12-13,16,18-19,24,27H,2,6-7,10-11,14-15H2,1H3
Standard InChI Key: WGXYUMXKMNTQPP-UHFFFAOYSA-N
Associated Targets(Human)
Dual specificity mitogen-activated protein kinase kinase 5 650 Activities
Lysine-specific demethylase 4A 52245 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Parathyroid hormone receptor 47172 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: 379.50 | Molecular Weight (Monoisotopic): 379.2260 | AlogP: 4.91 | #Rotatable Bonds: 8 |
| Polar Surface Area: 59.31 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.18 | CX LogP: 4.13 | CX LogD: 4.10 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.58 | Np Likeness Score: -0.36 |
References
| 1. Flaherty PT, Chopra I, Jain P, Yi S, Allen E, Cavanaugh J.. (2010) Identification of benzimidazole-based inhibitors of the mitogen activated kinase-5 signaling pathway., 20 (9): [PMID:20382528] [10.1016/j.bmcl.2010.03.033] |
| 2. PubChem BioAssay data set, |
Source
Source(2):