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ID: ALA1444102
Max Phase: Preclinical
Molecular Formula: C24H22N4O
Molecular Weight: 382.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(OCc2nc3c4c(ncn3n2)-c2ccccc2CC42CCCC2)cc1
Standard InChI: InChI=1S/C24H22N4O/c1-2-9-18(10-3-1)29-15-20-26-23-21-22(25-16-28(23)27-20)19-11-5-4-8-17(19)14-24(21)12-6-7-13-24/h1-5,8-11,16H,6-7,12-15H2
Standard InChI Key: DDXRYFFNMVXGDU-UHFFFAOYSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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GMNN Tbio Geminin (128009 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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Associated Targets(non-human)
Streptococcus (3973 Activities)
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Streptococcus sp. 'group A' (3417 Activities)
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ska Streptokinase A (5805 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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Plasmodium falciparum (966862 Activities)
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clpP ATP-dependent Clp protease proteolytic subunit (20705 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: 382.47 | Molecular Weight (Monoisotopic): 382.1794 | AlogP: 4.74 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.31 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.18 | CX LogP: 5.68 | CX LogD: 5.68 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.51 | Np Likeness Score: -1.09 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):