ID: ALA275685
Chembl Id: CHEMBL275685
PubChem CID: 15169667
Max Phase: Preclinical
Molecular Formula: C25H21N3O2S
Molecular Weight: 427.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2c3c(cccc13)C(N)=N2
Standard InChI: InChI=1S/C25H21N3O2S/c1-28(23-15-14-22-24-20(23)8-5-9-21(24)25(26)27-22)16-17-10-12-19(13-11-17)31(29,30)18-6-3-2-4-7-18/h2-15H,16H2,1H3,(H2,26,27)
Standard InChI Key: WZXJTHFFHJIZNA-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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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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: 427.53 | Molecular Weight (Monoisotopic): 427.1354 | AlogP: 4.66 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.76 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.98 | CX LogP: 4.75 | CX LogD: 4.09 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.50 | Np Likeness Score: -1.04 |
| 1. Greer J, Erickson JW, Baldwin JJ, Varney MD.. (1994) Application of the three-dimensional structures of protein target molecules in structure-based drug design., 37 (8): [PMID:8164249] [10.1021/jm00034a001] |
| 2. Appelt K, Bacquet RJ, Bartlett CA, Booth CL, Freer ST, Fuhry MA, Gehring MR, Herrmann SM, Howland EF, Janson CA.. (1991) Design of enzyme inhibitors using iterative protein crystallographic analysis., 34 (7): [PMID:2066965] [10.1021/jm00111a001] |
| 3. Varney MD, Marzoni GP, Palmer CL, Deal JG, Webber S, Welsh KM, Bacquet RJ, Bartlett CA, Morse CA, Booth CL.. (1992) Crystal-structure-based design and synthesis of benz[cd]indole-containing inhibitors of thymidylate synthase., 35 (4): [PMID:1542093] [10.1021/jm00082a006] |
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