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ID: ALA4171143
Max Phase: Preclinical
Molecular Formula: C18H18N2O5S
Molecular Weight: 374.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1C(=O)c2cccc3c(S(=O)(=O)N4CCC[C@@H]4C(=O)O)ccc1c23
Standard InChI: InChI=1S/C18H18N2O5S/c1-2-19-13-8-9-15(11-5-3-6-12(16(11)13)17(19)21)26(24,25)20-10-4-7-14(20)18(22)23/h3,5-6,8-9,14H,2,4,7,10H2,1H3,(H,22,23)/t14-/m1/s1
Standard InChI Key: GWXPEKYEANOENV-CQSZACIVSA-N
Associated Targets(Human)
BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
MV4-11 (7307 Activities)
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HUVEC (11049 Activities)
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MRC5 (9203 Activities)
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RPTEC (172 Activities)
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MDA-MB-231 (73002 Activities)
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A549 (127892 Activities)
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CWR22R (2180 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 374.42 | Molecular Weight (Monoisotopic): 374.0936 | AlogP: 2.06 | #Rotatable Bonds: 4 |
| Polar Surface Area: 94.99 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.02 | CX Basic pKa: | CX LogP: 1.45 | CX LogD: -2.02 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.88 | Np Likeness Score: -1.39 |
References
| 1. Feng Y, Xiao S, Chen Y, Jiang H, Liu N, Luo C, Chen S, Chen H.. (2018) Design, synthesis and biological evaluation of benzo[cd]indol-2(1H)-ones derivatives as BRD4 inhibitors., 152 [PMID:29730189] [10.1016/j.ejmech.2018.04.048] |
Source
Source(1):