ID: ALA5287188
Chembl Id: CHEMBL5287188
Max Phase: Preclinical
Molecular Formula: C16H18Br2N4O4S
Molecular Weight: 522.22
Associated Items:
Canonical SMILES: COc1cc(NC(=S)NNC(=O)c2cc(Br)c(Br)n2C)cc(OC)c1OC
Standard InChI: InChI=1S/C16H18Br2N4O4S/c1-22-10(7-9(17)14(22)18)15(23)20-21-16(27)19-8-5-11(24-2)13(26-4)12(6-8)25-3/h5-7H,1-4H3,(H,20,23)(H2,19,21,27)
Standard InChI Key: VBUNYHIMTDBQTN-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 522.22 | Molecular Weight (Monoisotopic): 519.9416 | AlogP: 3.21 | #Rotatable Bonds: 5 |
| Polar Surface Area: 85.78 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.87 | CX Basic pKa: | CX LogP: 3.02 | CX LogD: 3.02 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.41 | Np Likeness Score: -1.14 |
| 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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