| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4067730
Max Phase: Preclinical
Molecular Formula: C30H32FN5O2
Molecular Weight: 513.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
Standard InChI: InChI=1S/C30H32FN5O2/c1-18-27(35(4)34-33-18)21-16-24-26(32-17-21)22-10-11-23(30(2,3)37)25(31)29(22)36(24)28(19-8-6-5-7-9-19)20-12-14-38-15-13-20/h5-11,16-17,20,28,37H,12-15H2,1-4H3/t28-/m1/s1
Standard InChI Key: OYOOOLZFBKNGEJ-MUUNZHRXSA-N
Associated Targets(Human)
NCI-H187 598 Activities
Bromodomain-containing protein 4 13122 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 513.62 | Molecular Weight (Monoisotopic): 513.2540 | AlogP: 5.68 | #Rotatable Bonds: 5 |
| Polar Surface Area: 77.99 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 1.36 | CX LogP: 4.51 | CX LogD: 4.51 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.33 | Np Likeness Score: -0.54 |
References
| 1. Liu Z, Wang P, Chen H, Wold EA, Tian B, Brasier AR, Zhou J.. (2017) Drug Discovery Targeting Bromodomain-Containing Protein 4., 60 (11): [PMID:28195723] [10.1021/acs.jmedchem.6b01761] |
Source
Source(1):