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ID: ALA1414361
Max Phase: Preclinical
Molecular Formula: C21H22N2O3
Molecular Weight: 350.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCC1CCN(C(=O)c2ccc3oc(Cc4ccccc4)nc3c2)C1
Standard InChI: InChI=1S/C21H22N2O3/c1-25-14-16-9-10-23(13-16)21(24)17-7-8-19-18(12-17)22-20(26-19)11-15-5-3-2-4-6-15/h2-8,12,16H,9-11,13-14H2,1H3
Standard InChI Key: JVNACMIMZGJAIH-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 (64692 Activities)
RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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GMNN Tbio Geminin (128009 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 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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ska Streptokinase A (5805 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
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Properties
| Molecular Weight: 350.42 | Molecular Weight (Monoisotopic): 350.1630 | AlogP: 3.53 | #Rotatable Bonds: 5 |
| Polar Surface Area: 55.57 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.59 | CX LogD: 2.59 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: -1.36 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):