| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4537244
Max Phase: Preclinical
Molecular Formula: C22H27N5O
Molecular Weight: 377.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CCCn1c(N[C@@H]2C[C@H](c3ccccc3)CN(C)C2)nc2cc[nH]c2c1=O
Standard InChI: InChI=1S/C22H27N5O/c1-3-4-12-27-21(28)20-19(10-11-23-20)25-22(27)24-18-13-17(14-26(2)15-18)16-8-6-5-7-9-16/h3,5-11,17-18,23H,1,4,12-15H2,2H3,(H,24,25)/t17-,18+/m0/s1
Standard InChI Key: VFFKPNVOCZLOJI-ZWKOTPCHSA-N
Associated Targets(Human)
Histone acetyltransferase PCAF 884 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 377.49 | Molecular Weight (Monoisotopic): 377.2216 | AlogP: 3.20 | #Rotatable Bonds: 6 |
| Polar Surface Area: 65.95 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.00 | CX Basic pKa: 7.92 | CX LogP: 3.00 | CX LogD: 2.30 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.65 | Np Likeness Score: -0.19 |
References
| 1. Huang L, Li H, Li L, Niu L, Seupel R, Wu C, Cheng W, Chen C, Ding B, Brennan PE, Yang S.. (2019) Discovery of Pyrrolo[3,2- d]pyrimidin-4-one Derivatives as a New Class of Potent and Cell-Active Inhibitors of P300/CBP-Associated Factor Bromodomain., 62 (9): [PMID:30998845] [10.1021/acs.jmedchem.9b00096] |
Source
Source(1):