ID: ALA2298562
Chembl Id: CHEMBL2298562
PubChem CID: 136249332
Max Phase: Preclinical
Molecular Formula: C20H18N4S
Molecular Weight: 346.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1ccc(NC2=NN=Cc3cc4cc(C)ccc4nc3S2)cc1
Standard InChI: InChI=1S/C20H18N4S/c1-3-14-5-7-17(8-6-14)22-20-24-21-12-16-11-15-10-13(2)4-9-18(15)23-19(16)25-20/h4-12H,3H2,1-2H3,(H,22,24)
Standard InChI Key: HIXYMSKSGPRSHJ-UHFFFAOYSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 346.46 | Molecular Weight (Monoisotopic): 346.1252 | AlogP: 5.01 | #Rotatable Bonds: 2 |
| Polar Surface Area: 49.64 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.42 | CX LogP: 5.97 | CX LogD: 5.97 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.71 | Np Likeness Score: -0.99 |
| 1. Raza HM, Rizvi N, Siddiqui HL, Javaid A, Iqbal M. (2013) Synthesis and biological evaluation of new [1,3,4]thiadiazepino[7,6-b]quinolin-2-amines as potent anti-microbial agents, 22 (8): [10.1007/s00044-012-0389-z] |
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