| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267625
Max Phase: Preclinical
Molecular Formula: C30H32N4O3
Molecular Weight: 496.61
Associated Items:
Representations
Canonical SMILES: Cc1nn(Cc2cccc(C(=O)NC(C)C)c2)c(C)c1NC(=O)c1ccc(COc2ccccc2)cc1
Standard InChI: InChI=1S/C30H32N4O3/c1-20(2)31-30(36)26-10-8-9-24(17-26)18-34-22(4)28(21(3)33-34)32-29(35)25-15-13-23(14-16-25)19-37-27-11-6-5-7-12-27/h5-17,20H,18-19H2,1-4H3,(H,31,36)(H,32,35)
Standard InChI Key: VVWSFKMGEOIOGB-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: 496.61 | Molecular Weight (Monoisotopic): 496.2474 | AlogP: 5.52 | #Rotatable Bonds: 9 |
| Polar Surface Area: 85.25 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.76 | CX LogP: 4.96 | CX LogD: 4.96 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.32 | Np Likeness Score: -1.68 |
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):