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ID: ALA1427079
Max Phase: Preclinical
Molecular Formula: C21H22N2O2
Molecular Weight: 334.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1ccc(Cn2ccc(-c3ccc4c(c3)OCO4)n2)cc1
Standard InChI: InChI=1S/C21H22N2O2/c1-21(2,3)17-7-4-15(5-8-17)13-23-11-10-18(22-23)16-6-9-19-20(12-16)25-14-24-19/h4-12H,13-14H2,1-3H3
Standard InChI Key: CBVQLUKKISGUGV-UHFFFAOYSA-N
Associated Targets(Human)
HTT Tchem Huntingtin (19182 Activities)
microRNA 21 (64692 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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NPSR1 Tchem Neuropeptide S receptor (15785 Activities)
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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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GMNN Tbio Geminin (128009 Activities)
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GLA Tclin Alpha-galactosidase A (5444 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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Associated Targets(non-human)
Streptococcus (3973 Activities)
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Streptococcus sp. 'group A' (3417 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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ska Streptokinase A (5805 Activities)
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Plasmodium falciparum (966862 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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SKN7 Transcription factor SKN7 (365 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
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Properties
| Molecular Weight: 334.42 | Molecular Weight (Monoisotopic): 334.1681 | AlogP: 4.62 | #Rotatable Bonds: 3 |
| Polar Surface Area: 36.28 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.99 | CX LogP: 5.33 | CX LogD: 5.33 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.70 | Np Likeness Score: -1.31 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):