| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA569395
Max Phase: Preclinical
Molecular Formula: C25H25ClN4O3
Molecular Weight: 464.95
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCOc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(O)c3ncccc43)cc2c1
Standard InChI: InChI=1S/C25H25ClN4O3/c1-29(2)8-9-33-17-5-6-19-15(10-17)11-20(28-19)25(32)30-14-16(13-26)23-18-4-3-7-27-24(18)22(31)12-21(23)30/h3-7,10-12,16,28,31H,8-9,13-14H2,1-2H3
Standard InChI Key: DAHJJTVBLCJXEM-UHFFFAOYSA-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: 464.95 | Molecular Weight (Monoisotopic): 464.1615 | AlogP: 4.34 | #Rotatable Bonds: 6 |
| Polar Surface Area: 81.69 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.29 | CX Basic pKa: 8.93 | CX LogP: 2.24 | CX LogD: 1.66 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.41 | Np Likeness Score: -0.73 |
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):