| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4578591
Max Phase: Preclinical
Molecular Formula: C27H34N4O3
Molecular Weight: 462.59
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(c1)c1c3n2CCN(C[C@H](O)CN2CCN(C(=O)c4ccco4)CC2)[C@@H]3CCC1
Standard InChI: InChI=1S/C27H34N4O3/c1-19-7-8-23-22(16-19)21-4-2-5-24-26(21)31(23)14-13-30(24)18-20(32)17-28-9-11-29(12-10-28)27(33)25-6-3-15-34-25/h3,6-8,15-16,20,24,32H,2,4-5,9-14,17-18H2,1H3/t20-,24-/m1/s1
Standard InChI Key: MFVKDNKNTHGWSQ-HYBUGGRVSA-N
Associated Targets(Human)
Transcriptional enhancer factor TEF-1 34 Activities
HeLa 62764 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: 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: 462.59 | Molecular Weight (Monoisotopic): 462.2631 | AlogP: 3.05 | #Rotatable Bonds: 5 |
| Polar Surface Area: 65.09 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.79 | CX LogP: 2.86 | CX LogD: 2.77 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.63 | Np Likeness Score: -1.20 |
References
| 1. Smith SA, Sessions RB, Shoemark DK, Williams C, Ebrahimighaei R, McNeill MC, Crump MP, McKay TR, Harris G, Newby AC, Bond M.. (2019) Antiproliferative and Antimigratory Effects of a Novel YAP-TEAD Interaction Inhibitor Identified Using in Silico Molecular Docking., 62 (3): [PMID:30640473] [10.1021/acs.jmedchem.8b01402] |
Source
Source(1):