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ID: ALA205726
Max Phase: Preclinical
Molecular Formula: C21H23ClN8O3
Molecular Weight: 470.92
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(Nc2nc(NCCN3CCOCC3)nc(Nc3ccc(Cl)cc3)n2)cc1
Standard InChI: InChI=1S/C21H23ClN8O3/c22-15-1-3-16(4-2-15)24-20-26-19(23-9-10-29-11-13-33-14-12-29)27-21(28-20)25-17-5-7-18(8-6-17)30(31)32/h1-8H,9-14H2,(H3,23,24,25,26,27,28)
Standard InChI Key: NRHWFMIZVWHIKX-UHFFFAOYSA-N
Associated Targets(Human)
HeLa (62764 Activities)
HepG2 (196354 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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Associated Targets(non-human)
dnaB Replicative DNA helicase (15 Activities)
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Staphylococcus aureus (210822 Activities)
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Escherichia coli (133304 Activities)
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Pseudomonas aeruginosa (123386 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: 470.92 | Molecular Weight (Monoisotopic): 470.1582 | AlogP: 3.66 | #Rotatable Bonds: 9 |
| Polar Surface Area: 130.37 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.22 | CX Basic pKa: 6.11 | CX LogP: 4.59 | CX LogD: 4.57 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.31 | Np Likeness Score: -1.70 |
References
| 1. McKay GA, Reddy R, Arhin F, Belley A, Lehoux D, Moeck G, Sarmiento I, Parr TR, Gros P, Pelletier J, Far AR.. (2006) Triaminotriazine DNA helicase inhibitors with antibacterial activity., 16 (5): [PMID:16343901] [10.1016/j.bmcl.2005.11.076] |
| 2. PubChem BioAssay data set, |
Source
Source(2):