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ID: ALA5278444
Max Phase: Preclinical
Molecular Formula: C13H16Br2N6O5S
Molecular Weight: 528.18
Associated Items:
Representations
Canonical SMILES: N=C1N=C(NCCS(=O)(=O)O)C(O)(/C=C/CNC(=O)c2cc(Br)c(Br)[nH]2)N1
Standard InChI: InChI=1S/C13H16Br2N6O5S/c14-7-6-8(19-9(7)15)10(22)17-3-1-2-13(23)11(20-12(16)21-13)18-4-5-27(24,25)26/h1-2,6,19,23H,3-5H2,(H,17,22)(H,24,25,26)(H3,16,18,20,21)/b2-1+
Standard InChI Key: PEQHASAKKASCJJ-OWOJBTEDSA-N
Associated Targets(Human)
KB 17409 Activities
K562 73714 Activities
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Molecule Features
| 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 |
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: 528.18 | Molecular Weight (Monoisotopic): 525.9270 | AlogP: -0.07 | #Rotatable Bonds: 7 |
| Polar Surface Area: 179.76 | Molecular Species: ACID | HBA: 6 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: -1.13 | CX Basic pKa: 7.73 | CX LogP: -0.88 | CX LogD: -1.04 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.19 | Np Likeness Score: 0.59 |
References
| 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] |
Source
Source(1):