| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA571270
Max Phase: Preclinical
Molecular Formula: C25H26ClN3O3
Molecular Weight: 451.95
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCOc1ccc(/C=C/C(=O)N2CC(CCl)c3c2cc(O)c2ncccc32)cc1
Standard InChI: InChI=1S/C25H26ClN3O3/c1-28(2)12-13-32-19-8-5-17(6-9-19)7-10-23(31)29-16-18(15-26)24-20-4-3-11-27-25(20)22(30)14-21(24)29/h3-11,14,18,30H,12-13,15-16H2,1-2H3/b10-7+
Standard InChI Key: PEUBWYDFDULAOF-JXMROGBWSA-N
Associated Targets(Human)
SK-OV-3 (52876 Activities)
A549 (127892 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
CHO-AA8 (574 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
UV4 (255 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: Small molecule | 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: 451.95 | Molecular Weight (Monoisotopic): 451.1663 | AlogP: 4.26 | #Rotatable Bonds: 7 |
| Polar Surface Area: 65.90 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.29 | CX Basic pKa: 8.95 | CX LogP: 2.72 | CX LogD: 2.13 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.43 | Np Likeness Score: -0.33 |
References
| 1. Milbank JB, Stevenson RJ, Ware DC, Chang JY, Tercel M, Ahn GO, Wilson WR, Denny WA.. (2009) Synthesis and evaluation of stable bidentate transition metal complexes of 1-(chloromethyl)-5-hydroxy-3-(5,6,7-trimethoxyindol-2-ylcarbonyl)-2,3-dihydro-1H-pyrrolo[3,2-f]quinoline (seco-6-azaCBI-TMI) as hypoxia selective cytotoxins., 52 (21): [PMID:19821576] [10.1021/jm9008746] |
Source
Source(1):