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ID: ALA4548310
Max Phase: Preclinical
Molecular Formula: C22H16N2S2
Molecular Weight: 372.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccsc1-c1cncc(C#Cc2cncc(-c3sccc3C)c2)c1
Standard InChI: InChI=1S/C22H16N2S2/c1-15-5-7-25-21(15)19-9-17(11-23-13-19)3-4-18-10-20(14-24-12-18)22-16(2)6-8-26-22/h5-14H,1-2H3
Standard InChI Key: ZLJSZMWTPQFTIE-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 2A6 2861 Activities
Cytochrome P450 3A4 53859 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 372.52 | Molecular Weight (Monoisotopic): 372.0755 | AlogP: 5.95 | #Rotatable Bonds: 2 |
| Polar Surface Area: 25.78 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.67 | CX LogP: 5.53 | CX LogD: 5.53 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.41 | Np Likeness Score: -0.88 |
References
| 1. (2013) Synthetic compounds and derivatives as modulators of smoking or nicotine ingestion and lung cancer, |
Source
Source(1):