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ID: ALA1906617
Max Phase: Preclinical
Molecular Formula: C23H26N2O6S
Molecular Weight: 342.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C)c2sc3ccccc3c(=O)c2c1NCCN(C)C.O=C(O)/C=C/C(=O)O
Standard InChI: InChI=1S/C19H22N2O2S.C4H4O4/c1-12-11-14(23-4)17(20-9-10-21(2)3)16-18(22)13-7-5-6-8-15(13)24-19(12)16;5-3(6)1-2-4(7)8/h5-8,11,20H,9-10H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
Standard InChI Key: REHIDBKFPHFTPN-WLHGVMLRSA-N
Associated Targets(Human)
HepG2 (196354 Activities)
POLH Tchem DNA polymerase eta (21678 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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RAD54L Tbio DNA repair and recombination protein RAD54-like (409 Activities)
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RACGAP1 Tbio Rac GTPase-activating protein 1 (2057 Activities)
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HNF4A Tchem Hepatocyte nuclear factor 4-alpha (301 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)
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PLIN1 Tbio Perilipin-1 (234 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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RAD52 Tchem DNA repair protein RAD52 homolog (856 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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NSD2 Tchem Histone-lysine N-methyltransferase NSD2 (803 Activities)
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BLM Tchem Bloom syndrome protein (4248 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: 342.46 | Molecular Weight (Monoisotopic): 342.1402 | AlogP: 3.71 | #Rotatable Bonds: 5 |
| Polar Surface Area: 41.57 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.09 | CX LogP: 4.15 | CX LogD: 3.38 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.72 | Np Likeness Score: -1.00 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):