| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5277667
Max Phase: Preclinical
Molecular Formula: C28H28N4O3
Molecular Weight: 468.56
Associated Items:
Representations
Canonical SMILES: CNC(=O)c1cccc(Cn2nc(C)c(NC(=O)c3ccc(COc4ccccc4)cc3)c2C)c1
Standard InChI: InChI=1S/C28H28N4O3/c1-19-26(20(2)32(31-19)17-22-8-7-9-24(16-22)27(33)29-3)30-28(34)23-14-12-21(13-15-23)18-35-25-10-5-4-6-11-25/h4-16H,17-18H2,1-3H3,(H,29,33)(H,30,34)
Standard InChI Key: GKMKIOCSGUHZQK-UHFFFAOYSA-N
Associated Targets(Human)
MIA PaCa-2 5949 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: 468.56 | Molecular Weight (Monoisotopic): 468.2161 | AlogP: 4.74 | #Rotatable Bonds: 8 |
| Polar Surface Area: 85.25 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.76 | CX LogP: 4.19 | CX LogD: 4.19 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.39 | Np Likeness Score: -1.66 |
References
| 1. Ai T, Willett R, Williams J, Ding R, Wilson DJ, Xie J, Kim DH, Puertollano R, Chen L.. (2017) N-(1-Benzyl-3,5-dimethyl-1H-pyrazol-4-yl)benzamides: Antiproliferative Activity and Effects on mTORC1 and Autophagy., 8 (1): [PMID:28105281] [10.1021/acsmedchemlett.6b00392] |
Source
Source(1):