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ID: ALA571037
Max Phase: Preclinical
Molecular Formula: C24H22ClN3O5
Molecular Weight: 467.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3ncccc43)[nH]c2c(OC)c1OC
Standard InChI: InChI=1S/C24H22ClN3O5/c1-31-18-8-12-7-15(27-20(12)23(33-3)22(18)32-2)24(30)28-11-13(10-25)19-14-5-4-6-26-21(14)17(29)9-16(19)28/h4-9,13,27,29H,10-11H2,1-3H3/t13-/m1/s1
Standard InChI Key: YMYUEELGWHCYLY-CYBMUJFWSA-N
Associated Targets(Human)
SK-OV-3 (52876 Activities)
A549 (127892 Activities)
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Associated Targets(non-human)
CHO-AA8 (574 Activities)
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UV4 (255 Activities)
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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 |
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Properties
| Molecular Weight: 467.91 | Molecular Weight (Monoisotopic): 467.1248 | AlogP: 4.43 | #Rotatable Bonds: 5 |
| Polar Surface Area: 96.91 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.47 | CX Basic pKa: 4.46 | CX LogP: 2.69 | CX LogD: 2.65 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.42 | Np Likeness Score: -0.17 |
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):