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ID: ALA203487
Max Phase: Preclinical
Molecular Formula: C23H29N7O3
Molecular Weight: 451.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Nc2nc(NCCN3CCOCC3)nc(Nc3ccc(OC)cc3)n2)cc1
Standard InChI: InChI=1S/C23H29N7O3/c1-31-19-7-3-17(4-8-19)25-22-27-21(24-11-12-30-13-15-33-16-14-30)28-23(29-22)26-18-5-9-20(32-2)10-6-18/h3-10H,11-16H2,1-2H3,(H3,24,25,26,27,28,29)
Standard InChI Key: IIJJBBDVJOWKDH-UHFFFAOYSA-N
Associated Targets(Human)
KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 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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FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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HepG2 (196354 Activities)
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NR5A1 Tchem Steroidogenic factor 1 (399 Activities)
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NR5A2 Tchem Orphan nuclear receptor LRH-1 (736 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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Alpha trans-inducing protein (VP16) (945 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: 451.53 | Molecular Weight (Monoisotopic): 451.2332 | AlogP: 3.12 | #Rotatable Bonds: 10 |
| Polar Surface Area: 105.69 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.58 | CX Basic pKa: 6.06 | CX LogP: 3.73 | CX LogD: 3.70 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.43 | Np Likeness Score: -1.19 |
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, |
| 3. PubChem BioAssay data set, |
Source
Source(2):