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ID: ALA1412666
Max Phase: Preclinical
Molecular Formula: C11H7ClN2O2S
Molecular Weight: 266.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1cc(Cl)ccc1Sc1ccccn1
Standard InChI: InChI=1S/C11H7ClN2O2S/c12-8-4-5-10(9(7-8)14(15)16)17-11-3-1-2-6-13-11/h1-7H
Standard InChI Key: HQYNUUOLXDFUHF-UHFFFAOYSA-N
Associated Targets(Human)
POLB Tchem DNA polymerase beta (23632 Activities)
KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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PDE7A Tclin Phosphodiesterase 7A (1104 Activities)
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Associated Targets(non-human)
Plasmodium falciparum (966862 Activities)
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SKN7 Transcription factor SKN7 (365 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: 266.71 | Molecular Weight (Monoisotopic): 265.9917 | AlogP: 3.79 | #Rotatable Bonds: 3 |
| Polar Surface Area: 56.03 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.56 | CX LogP: 4.08 | CX LogD: 4.08 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.63 | Np Likeness Score: -2.19 |
References
| 1. PubChem BioAssay data set, |
| 2. García AM, Brea J, Morales-García JA, Perez DI, González A, Alonso-Gil S, Gracia-Rubio I, Ros-Simó C, Conde S, Cadavid MI, Loza MI, Perez-Castillo A, Valverde O, Martinez A, Gil C.. (2014) Modulation of cAMP-specific PDE without emetogenic activity: new sulfide-like PDE7 inhibitors., 57 (20): [PMID:25264825] [10.1021/jm501090m] |
Source
Source(2):