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ID: ALA1498280
Max Phase: Preclinical
Molecular Formula: C21H29N3O
Molecular Weight: 339.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1[nH]c2ccccc2c1C(=O)CN1CCN(C2CCCCC2)CC1
Standard InChI: InChI=1S/C21H29N3O/c1-16-21(18-9-5-6-10-19(18)22-16)20(25)15-23-11-13-24(14-12-23)17-7-3-2-4-8-17/h5-6,9-10,17,22H,2-4,7-8,11-15H2,1H3
Standard InChI Key: XFCMEMPXJFWQLZ-UHFFFAOYSA-N
Associated Targets(Human)
Regulator of G-protein signaling 12 93 Activities
Aldehyde dehydrogenase 1A1 77053 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Associated Targets(non-human)
Thioredoxin glutathione reductase 28579 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: 339.48 | Molecular Weight (Monoisotopic): 339.2311 | AlogP: 3.61 | #Rotatable Bonds: 4 |
| Polar Surface Area: 39.34 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.45 | CX Basic pKa: 8.00 | CX LogP: 3.37 | CX LogD: 2.67 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.87 | Np Likeness Score: -1.18 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):