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ID: ALA4090061
Max Phase: Preclinical
Molecular Formula: C21H23N5O
Molecular Weight: 361.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCCNC(=O)Cn1c2ccccc2c2nc3ccccc3nc21
Standard InChI: InChI=1S/C21H23N5O/c1-25(2)13-7-12-22-19(27)14-26-18-11-6-3-8-15(18)20-21(26)24-17-10-5-4-9-16(17)23-20/h3-6,8-11H,7,12-14H2,1-2H3,(H,22,27)
Standard InChI Key: GMDOQXZCBVEFMS-UHFFFAOYSA-N
Associated Targets(non-human)
CV-1 316 Activities
Vaccinia virus 4609 Activities
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L929 3802 Activities
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Splenocyte 1641 Activities
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Vesicular stomatitis virus 4460 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: 361.45 | Molecular Weight (Monoisotopic): 361.1903 | AlogP: 2.81 | #Rotatable Bonds: 6 |
| Polar Surface Area: 63.05 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.30 | CX LogP: 2.37 | CX LogD: 0.47 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.54 | Np Likeness Score: -1.38 |
References
| 1. Klimenko K, Lyakhov S, Shibinskaya M, Karpenko A, Marcou G, Horvath D, Zenkova M, Goncharova E, Amirkhanov R, Krysko A, Andronati S, Levandovskiy I, Polishchuk P, Kuz'min V, Varnek A.. (2017) Virtual screening, synthesis and biological evaluation of DNA intercalating antiviral agents., 27 (16): [PMID:28666733] [10.1016/j.bmcl.2017.06.035] |
Source
Source(1):