| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5273240
Max Phase: Preclinical
Molecular Formula: C26H22N4O3
Molecular Weight: 438.49
Associated Items:
Representations
Canonical SMILES: Cc1noc(C)c1-c1ccc2c(n1)c(-c1ccc(C(=O)O)cc1)cn2[C@H](C)c1ccccn1
Standard InChI: InChI=1S/C26H22N4O3/c1-15-24(17(3)33-29-15)22-11-12-23-25(28-22)20(18-7-9-19(10-8-18)26(31)32)14-30(23)16(2)21-6-4-5-13-27-21/h4-14,16H,1-3H3,(H,31,32)/t16-/m1/s1
Standard InChI Key: FARRIRSSRPAIPR-MRXNPFEDSA-N
Associated Targets(Human)
Bromodomain-containing protein 2 1296 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 438.49 | Molecular Weight (Monoisotopic): 438.1692 | AlogP: 5.68 | #Rotatable Bonds: 5 |
| Polar Surface Area: 94.04 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.92 | CX Basic pKa: 4.86 | CX LogP: 3.61 | CX LogD: 1.51 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.38 | Np Likeness Score: -1.11 |
References
| 1. Vaidergorn MM, da Silva Emery F, Ganesan A.. (2021) From Hit Seeking to Magic Bullets: The Successful Union of Epigenetic and Fragment Based Drug Discovery (EPIDD + FBDD)., 64 (19.0): [PMID:34591474] [10.1021/acs.jmedchem.1c00787] |
Source
Source(1):