ID: ALA5289132
Chembl Id: CHEMBL5289132
Max Phase: Preclinical
Molecular Formula: C20H16BrClN4O3
Molecular Weight: 475.73
Associated Items:
Canonical SMILES: CN1C[C@H](c2ccc(Cl)cc2)[C@]2(NC(=O)NC2=O)C12C(=O)Nc1ccc(Br)cc12
Standard InChI: InChI=1S/C20H16BrClN4O3/c1-26-9-14(10-2-5-12(22)6-3-10)19(16(27)24-18(29)25-19)20(26)13-8-11(21)4-7-15(13)23-17(20)28/h2-8,14H,9H2,1H3,(H,23,28)(H2,24,25,27,29)/t14-,19-,20?/m1/s1
Standard InChI Key: IBSCOUORPLQFFU-ROUURWLGSA-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: 475.73 | Molecular Weight (Monoisotopic): 474.0094 | AlogP: 2.56 | #Rotatable Bonds: 1 |
| Polar Surface Area: 90.54 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.03 | CX Basic pKa: 6.07 | CX LogP: 2.68 | CX LogD: 2.65 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.55 | Np Likeness Score: -0.30 |
| 1. Bora D, Kaushal A, Shankaraiah N.. (2021) Anticancer potential of spirocompounds in medicinal chemistry: A pentennial expedition., 215 [PMID:33601313] [10.1016/j.ejmech.2021.113263] |
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