| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4868532
Max Phase: Preclinical
Molecular Formula: C28H30N4O4
Molecular Weight: 486.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)NC(=O)C1c2cc([N+](=O)[O-])ccc2N[C@@H](Cc2ccccc2)C(=O)N1Cc1ccccc1
Standard InChI: InChI=1S/C28H30N4O4/c1-28(2,3)30-26(33)25-22-17-21(32(35)36)14-15-23(22)29-24(16-19-10-6-4-7-11-19)27(34)31(25)18-20-12-8-5-9-13-20/h4-15,17,24-25,29H,16,18H2,1-3H3,(H,30,33)/t24-,25?/m0/s1
Standard InChI Key: GEVPHJPVYOVAOR-SKCDSABHSA-N
Associated Targets(Human)
PC-3 (62116 Activities)
OVCAR-3 (48710 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PANC-1 (6144 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DU-145 (51482 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
LNCaP (8286 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
LAPC4 (305 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
RPTEC (172 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: 486.57 | Molecular Weight (Monoisotopic): 486.2267 | AlogP: 4.62 | #Rotatable Bonds: 6 |
| Polar Surface Area: 104.58 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.67 | CX Basic pKa: | CX LogP: 4.37 | CX LogD: 4.37 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.39 | Np Likeness Score: -0.64 |
References
| 1. Vézina-Dawod S, Perreault M, Guay LD, Gerber N, Gobeil S, Biron E.. (2021) Synthesis and biological evaluation of novel 1,4-benzodiazepin-3-one derivatives as potential antitumor agents against prostate cancer., 45 [PMID:34333393] [10.1016/j.bmc.2021.116314] |
Source
Source(1):