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ID: ALA1602585
Max Phase: Preclinical
Molecular Formula: C24H19N5O2S
Molecular Weight: 441.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)NCc4ccccc4)cc3nc2s1
Standard InChI: InChI=1S/C24H19N5O2S/c1-15-7-5-6-10-19(15)26-23-28-29-22(31)18-12-11-17(13-20(18)27-24(29)32-23)21(30)25-14-16-8-3-2-4-9-16/h2-13H,14H2,1H3,(H,25,30)(H,26,28)
Standard InChI Key: OCRTYPSBVPCDEI-UHFFFAOYSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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POLB Tchem DNA polymerase beta (23632 Activities)
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RXFP1 Tchem Relaxin receptor 1 (6345 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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POLH Tchem DNA polymerase eta (21678 Activities)
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HepG2 (196354 Activities)
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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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APOBEC3F Tbio DNA dC->dU-editing enzyme APOBEC-3F (14861 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 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)
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
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Properties
| Molecular Weight: 441.52 | Molecular Weight (Monoisotopic): 441.1259 | AlogP: 4.29 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.39 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.80 | CX Basic pKa: | CX LogP: 5.27 | CX LogD: 5.27 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.42 | Np Likeness Score: -1.97 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):