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ID: ALA4476836
Max Phase: Preclinical
Molecular Formula: C33H38N2O5
Molecular Weight: 542.68
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)CCc2ccccc2)CC1
Standard InChI: InChI=1S/C33H38N2O5/c1-39-33(38)30(22-26-12-15-29(16-13-26)40-24-28-10-6-3-7-11-28)34-31(36)23-27-18-20-35(21-19-27)32(37)17-14-25-8-4-2-5-9-25/h2-13,15-16,27,30H,14,17-24H2,1H3,(H,34,36)/t30-/m0/s1
Standard InChI Key: PEQHBSNSKQNGIG-PMERELPUSA-N
Associated Targets(Human)
NCI-H1650 1118 Activities
NCI-H2170 227 Activities
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NCI-H2286 27 Activities
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A549 127892 Activities
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Transcriptional coactivator YAP1 194 Activities
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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: 542.68 | Molecular Weight (Monoisotopic): 542.2781 | AlogP: 4.73 | #Rotatable Bonds: 12 |
| Polar Surface Area: 84.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.24 | CX Basic pKa: | CX LogP: 4.79 | CX LogD: 4.79 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.33 | Np Likeness Score: -0.62 |
References
| 1. (2018) Yap1 inhibitors that target the interaction of yap1 with oct4, |
Source
Source(1):