ID: ALA5274188
Chembl Id: CHEMBL5274188
Max Phase: Preclinical
Molecular Formula: C12H9Br2N5O3S
Molecular Weight: 463.11
Associated Items:
Canonical SMILES: O=C(NNC(=S)Nc1ccc([N+](=O)[O-])cc1)c1cc(Br)c(Br)[nH]1
Standard InChI: InChI=1S/C12H9Br2N5O3S/c13-8-5-9(16-10(8)14)11(20)17-18-12(23)15-6-1-3-7(4-2-6)19(21)22/h1-5,16H,(H,17,20)(H2,15,18,23)
Standard InChI Key: GWMXZICXDPPHIP-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: 463.11 | Molecular Weight (Monoisotopic): 460.8793 | AlogP: 3.08 | #Rotatable Bonds: 3 |
| Polar Surface Area: 112.09 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.03 | CX Basic pKa: | CX LogP: 3.21 | CX LogD: 3.21 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.32 | Np Likeness Score: -1.54 |
| 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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