| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3968533
Max Phase: Preclinical
Molecular Formula: C22H25FN6O2
Molecular Weight: 424.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3F)nn2[C@@H]2CCOC2)C1
Standard InChI: InChI=1S/C22H25FN6O2/c1-14(30)28-7-5-21-18(12-28)22(26-29(21)17-6-8-31-13-17)25-20-4-3-15(9-19(20)23)16-10-24-27(2)11-16/h3-4,9-11,17H,5-8,12-13H2,1-2H3,(H,25,26)/t17-/m1/s1
Standard InChI Key: NKOJNOBJGYTLLZ-QGZVFWFLSA-N
Associated Targets(Human)
Bromodomain-containing protein 4 13122 Activities
CREB-binding protein/Histone acetyltransferase p300 392 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CREB-binding protein 1602 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Histone acetyltransferase p300 1259 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Nucleosome-remodeling factor subunit BPTF 194 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Bromodomain-containing protein 8 40 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Bromodomain-containing protein 9 684 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Peregrin 2217 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cat eye syndrome critical region protein 2 340 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Histone acetyltransferase GCN5 14285 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Histone acetyltransferase PCAF 884 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Transcription initiation factor TFIID subunit 1 441 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cytochrome P450 3A4 53859 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cytochrome P450 1A2 26471 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cytochrome P450 2C9 32119 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cytochrome P450 2C19 29246 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cytochrome P450 2D6 33882 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 424.48 | Molecular Weight (Monoisotopic): 424.2023 | AlogP: 3.03 | #Rotatable Bonds: 4 |
| Polar Surface Area: 77.21 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.68 | CX Basic pKa: 2.40 | CX LogP: 1.45 | CX LogD: 1.45 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.70 | Np Likeness Score: -1.91 |
References
| 1. Crawford TD, Romero FA, Lai KW, Tsui V, Taylor AM, de Leon Boenig G, Noland CL, Murray J, Ly J, Choo EF, Hunsaker TL, Chan EW, Merchant M, Kharbanda S, Gascoigne KE, Kaufman S, Beresini MH, Liao J, Liu W, Chen KX, Chen Z, Conery AR, Côté A, Jayaram H, Jiang Y, Kiefer JR, Kleinheinz T, Li Y, Maher J, Pardo E, Poy F, Spillane KL, Wang F, Wang J, Wei X, Xu Z, Xu Z, Yen I, Zawadzke L, Zhu X, Bellon S, Cummings R, Cochran AG, Albrecht BK, Magnuson S.. (2016) Discovery of a Potent and Selective in Vivo Probe (GNE-272) for the Bromodomains of CBP/EP300., 59 (23): [PMID:27682507] [10.1021/acs.jmedchem.6b01022] |
Source
Source(1):