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Dioxysceptrin
ID: ALA5268332
Chembl Id: CHEMBL5268332
Max Phase: Preclinical
Molecular Formula: C22H24Br2N10O4
Molecular Weight: 652.31
Associated Items:
Names and Identifiers
Canonical SMILES: NC1=NC(=O)C([C@@H]2[C@@H](CNC(=O)c3cc(Br)c[nH]3)[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@H]2C2NC(N)=NC2=O)N1
Standard InChI: InChI=1S/C22H24Br2N10O4/c23-7-1-11(27-3-7)17(35)29-5-9-10(6-30-18(36)12-2-8(24)4-28-12)14(16-20(38)34-22(26)32-16)13(9)15-19(37)33-21(25)31-15/h1-4,9-10,13-16,27-28H,5-6H2,(H,29,35)(H,30,36)(H3,25,31,33,37)(H3,26,32,34,38)/t9-,10-,13+,14+,15?,16?/m0/s1
Standard InChI Key: UQDRHQXKXFIKIB-UUTXFNBYSA-N
Alternative Forms
Associated Targets(Human)
K562 (73714 Activities)
A549 (127892 Activities)
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HCT-116 (91556 Activities)
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MDA-MB-231 (73002 Activities)
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SNU-638 (372 Activities)
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SK-HEP1 (1155 Activities)
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Molecule Features
| 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 |
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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Calculated Properties
| Molecular Weight: 652.31 | Molecular Weight (Monoisotopic): 650.0349 | AlogP: -0.87 | #Rotatable Bonds: 8 |
| Polar Surface Area: 224.74 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.57 | CX Basic pKa: 7.25 | CX LogP: -1.82 | CX LogD: -2.09 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.18 | Np Likeness Score: -0.05 |
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):