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ID: ALA4449543
Max Phase: Preclinical
Molecular Formula: C28H31N3O4S
Molecular Weight: 505.64
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc(-c2nc(=O)n(Cc3c(C)noc3C)c3sc4c(c23)CCC(C(C)(C)C)C4)cc1
Standard InChI: InChI=1S/C28H31N3O4S/c1-15-21(16(2)35-30-15)14-31-25-23(20-12-11-19(28(3,4)5)13-22(20)36-25)24(29-27(31)33)17-7-9-18(10-8-17)26(32)34-6/h7-10,19H,11-14H2,1-6H3
Standard InChI Key: IHQHIAYQEAMLQG-UHFFFAOYSA-N
Associated Targets(Human)
BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
A549 (127892 Activities)
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HT-29 (80576 Activities)
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HepG2 (196354 Activities)
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A-375 (9258 Activities)
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MCF7 (126967 Activities)
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Associated Targets(non-human)
NRK-49F (283 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 505.64 | Molecular Weight (Monoisotopic): 505.2035 | AlogP: 5.72 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.22 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 1.49 | CX LogP: 6.05 | CX LogD: 6.05 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.33 | Np Likeness Score: -1.43 |
References
| 1. Ma J, Chen H, Yang J, Yu Z, Huang P, Yang H, Zheng B, Liu R, Li Q, Hu G, Chen Z.. (2019) Binding pocket-based design, synthesis and biological evaluation of novel selective BRD4-BD1 inhibitors., 27 (9): [PMID:30926312] [10.1016/j.bmc.2019.03.037] |
Source
Source(1):