ID: ALA5275970
Chembl Id: CHEMBL5275970
Max Phase: Preclinical
Molecular Formula: C13H11Br2FN4OS
Molecular Weight: 450.13
Associated Items:
Canonical SMILES: Cn1c(C(=O)NNC(=S)Nc2ccccc2F)cc(Br)c1Br
Standard InChI: InChI=1S/C13H11Br2FN4OS/c1-20-10(6-7(14)11(20)15)12(21)18-19-13(22)17-9-5-3-2-4-8(9)16/h2-6H,1H3,(H,18,21)(H2,17,19,22)
Standard InChI Key: NDOFDZLZXVRYGM-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 450.13 | Molecular Weight (Monoisotopic): 447.9004 | AlogP: 3.32 | #Rotatable Bonds: 2 |
| Polar Surface Area: 58.09 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.87 | CX Basic pKa: | CX LogP: 3.64 | CX LogD: 3.63 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.49 | Np Likeness Score: -1.95 |
| 1. Mahamed S, Motal R, Govender T, Dlamini N, Khuboni K, Hadeb Z, Shaik BB, Moodley K, Balaso Mohite S, Karpoormath R.. (2023) A concise review on marine bromopyrrole alkaloids as anticancer agents., 80 [PMID:36496202] [10.1016/j.bmcl.2022.129102] |
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