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ID: ALA1890117
Max Phase: Preclinical
Molecular Formula: C25H22N4
Molecular Weight: 378.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc(/N=N/c2ccc(/C=C/c3ccnc4ccccc34)cc2)cc1
Standard InChI: InChI=1S/C25H22N4/c1-29(2)23-15-13-22(14-16-23)28-27-21-11-8-19(9-12-21)7-10-20-17-18-26-25-6-4-3-5-24(20)25/h3-18H,1-2H3/b10-7+,28-27+
Standard InChI Key: NVGIDAUKWMCZDF-MWXCRPFESA-N
Associated Targets(Human)
POLI Tchem DNA polymerase iota (116820 Activities)
FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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Associated Targets(non-human)
Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 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: 378.48 | Molecular Weight (Monoisotopic): 378.1844 | AlogP: 6.89 | #Rotatable Bonds: 5 |
| Polar Surface Area: 40.85 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.79 | CX LogP: 6.98 | CX LogD: 6.98 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.35 | Np Likeness Score: -0.66 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):