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ID: ALA5271820
Max Phase: Preclinical
Molecular Formula: C37H28Br2ClN3O8S
Molecular Weight: 869.97
Associated Items:
Representations
Canonical SMILES: O=C(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1Cc2cc(Br)c(OCc3ccc(-c4ccccc4)cc3)c(Br)c2CC1Cc1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C37H28Br2ClN3O8S/c38-32-19-27-18-31(37(44)41-52(49,50)29-14-15-33(40)34(20-29)43(47)48)26(16-22-8-12-28(13-9-22)42(45)46)17-30(27)35(39)36(32)51-21-23-6-10-25(11-7-23)24-4-2-1-3-5-24/h1-15,19-20,26,31H,16-18,21H2,(H,41,44)/t26?,31-/m1/s1
Standard InChI Key: JDHRVNKGGHVZHX-VALFACCDSA-N
Associated Targets(Human)
BCL2 Tclin Apoptosis regulator Bcl-2 (3787 Activities)
MCL1 Tchem Induced myeloid leukemia cell differentiation protein Mcl-1 (3820 Activities)
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Jurkat (10389 Activities)
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RS4-11 (1012 Activities)
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KG-1 (867 Activities)
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MOLT-4 (49676 Activities)
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HL-60 (67320 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: 869.97 | Molecular Weight (Monoisotopic): 866.9652 | AlogP: 9.01 | #Rotatable Bonds: 11 |
| Polar Surface Area: 158.75 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.18 | CX Basic pKa: | CX LogP: 10.54 | CX LogD: 9.60 |
| Aromatic Rings: 5 | Heavy Atoms: 52 | QED Weighted: 0.10 | Np Likeness Score: -0.57 |
References
| 1. Wan Y, Fang G, Chen H, Deng X, Tang Z.. (2021) Sulfonamide derivatives as potential anti-cancer agents and their SARs elucidation., 226 [PMID:34530384] [10.1016/j.ejmech.2021.113837] |
Source
Source(1):