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ID: ALA4175673
Max Phase: Preclinical
Molecular Formula: C18H20N4O4S
Molecular Weight: 388.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1C(=O)c2cccc3c(S(=O)(=O)N4CCC[C@@H]4C(=O)NN)ccc1c23
Standard InChI: InChI=1S/C18H20N4O4S/c1-2-21-13-8-9-15(11-5-3-6-12(16(11)13)18(21)24)27(25,26)22-10-4-7-14(22)17(23)20-19/h3,5-6,8-9,14H,2,4,7,10,19H2,1H3,(H,20,23)/t14-/m1/s1
Standard InChI Key: IVNSVSHWDOSFSB-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: 388.45 | Molecular Weight (Monoisotopic): 388.1205 | AlogP: 0.96 | #Rotatable Bonds: 4 |
| Polar Surface Area: 112.81 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.67 | CX Basic pKa: 2.83 | CX LogP: 0.35 | CX LogD: 0.35 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.46 | Np Likeness Score: -1.73 |
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):