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ID: ALA1314574
Max Phase: Preclinical
Molecular Formula: C22H19ClFN5OS
Molecular Weight: 455.95
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nnc(SCC(=O)NCc2ccccc2F)c2nn(-c3ccc(Cl)cc3)c(C)c12
Standard InChI: InChI=1S/C22H19ClFN5OS/c1-13-20-14(2)29(17-9-7-16(23)8-10-17)28-21(20)22(27-26-13)31-12-19(30)25-11-15-5-3-4-6-18(15)24/h3-10H,11-12H2,1-2H3,(H,25,30)
Standard InChI Key: RJXUDQPAZVAYBV-UHFFFAOYSA-N
Associated Targets(Human)
TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
RXFP1 Tchem Relaxin receptor 1 (6345 Activities)
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POLB Tchem DNA polymerase beta (23632 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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HepG2 (196354 Activities)
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POLH Tchem DNA polymerase eta (21678 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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APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 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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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
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Associated Targets(non-human)
FTL Ferritin light chain (43324 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: 455.95 | Molecular Weight (Monoisotopic): 455.0983 | AlogP: 4.63 | #Rotatable Bonds: 6 |
| Polar Surface Area: 72.70 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.30 | CX LogP: 3.85 | CX LogD: 3.85 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.43 | Np Likeness Score: -2.44 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):