ID: ALA5290930
Chembl Id: CHEMBL5290930
Max Phase: Preclinical
Molecular Formula: C20H21Br2N7O4
Molecular Weight: 583.24
Associated Items:
Canonical SMILES: Nc1ncc([C@@H]2[C@@H](CNC(=O)c3cc(Br)c[nH]3)[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@H]2C(=O)O)[nH]1
Standard InChI: InChI=1S/C20H21Br2N7O4/c21-8-1-12(24-3-8)17(30)26-5-10-11(6-27-18(31)13-2-9(22)4-25-13)16(19(32)33)15(10)14-7-28-20(23)29-14/h1-4,7,10-11,15-16,24-25H,5-6H2,(H,26,30)(H,27,31)(H,32,33)(H3,23,28,29)/t10-,11-,15-,16+/m0/s1
Standard InChI Key: SJXLCFWCEINREE-KUDNYVPYSA-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: Yes | 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: 583.24 | Molecular Weight (Monoisotopic): 581.0022 | AlogP: 2.06 | #Rotatable Bonds: 8 |
| Polar Surface Area: 181.78 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.23 | CX Basic pKa: 9.07 | CX LogP: -0.78 | CX LogD: -0.79 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.21 | Np Likeness Score: 0.38 |
| 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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