| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4577491
Max Phase: Preclinical
Molecular Formula: C25H31ClN6O3S
Molecular Weight: 531.08
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCN)c1nnc(C)n1-2
Standard InChI: InChI=1S/C25H31ClN6O3S/c1-15-16(2)36-25-22(15)23(18-4-6-19(26)7-5-18)29-20(24-31-30-17(3)32(24)25)14-21(33)28-9-11-35-13-12-34-10-8-27/h4-7,20H,8-14,27H2,1-3H3,(H,28,33)/t20-/m0/s1
Standard InChI Key: WTJMHBMWPMTETL-FQEVSTJZSA-N
Associated Targets(Human)
Bromodomain-containing protein 2 1296 Activities
Bromodomain-containing protein 3 1086 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Bromodomain-containing protein 4 13122 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: 531.08 | Molecular Weight (Monoisotopic): 530.1867 | AlogP: 3.30 | #Rotatable Bonds: 11 |
| Polar Surface Area: 116.65 | Molecular Species: BASE | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.45 | CX LogP: 2.58 | CX LogD: 0.57 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.37 | Np Likeness Score: -1.17 |
References
| 1. Richardson PL, Marin VL, Koeniger SL, Baranczak A, Wilsbacher JL, Kovar PJ, Bacon-Trusk PE, Cheng M, Hopkins TA, Haman ST, Vasudevan A.. (2019) Controlling cellular distribution of drugs with permeability modifying moieties., 10 (6): [PMID:31303996] [10.1039/C8MD00412A] |
Source
Source(1):