| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5087319
Max Phase: Preclinical
Molecular Formula: C28H36N8O2
Molecular Weight: 516.65
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1nnc2c(NCCCN3CCCC3)cc(C(=O)N3[C@@H]4c5ccccc5C[C@H]3C(=O)N[C@@H]4C(C)C)nn12
Standard InChI: InChI=1S/C28H36N8O2/c1-17(2)24-25-20-10-5-4-9-19(20)15-23(27(37)30-24)35(25)28(38)22-16-21(26-32-31-18(3)36(26)33-22)29-11-8-14-34-12-6-7-13-34/h4-5,9-10,16-17,23-25,29H,6-8,11-15H2,1-3H3,(H,30,37)/t23-,24+,25+/m0/s1
Standard InChI Key: XYPBPHZMEOCLHP-ISJGIBHGSA-N
Associated Targets(Human)
ATPase family AAA domain-containing protein 2 598 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: 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: 516.65 | Molecular Weight (Monoisotopic): 516.2961 | AlogP: 2.59 | #Rotatable Bonds: 7 |
| Polar Surface Area: 107.76 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.49 | CX Basic pKa: 9.46 | CX LogP: 1.52 | CX LogD: -0.53 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.46 | Np Likeness Score: -0.94 |
References
| 1. Winter-Holt JJ, Bardelle C, Chiarparin E, Dale IL, Davey PRJ, Davies NL, Denz C, Fillery SM, Guérot CM, Han F, Hughes SJ, Kulkarni M, Liu Z, Milbradt A, Moss TA, Niu H, Patel J, Rabow AA, Schimpl M, Shi J, Sun D, Yang D, Guichard S.. (2022) Discovery of a Potent and Selective ATAD2 Bromodomain Inhibitor with Antiproliferative Activity in Breast Cancer Models., 65 (4.0): [PMID:35133824] [10.1021/acs.jmedchem.1c01871] |
Source
Source(1):