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ID: ALA1760430
Max Phase: Preclinical
Molecular Formula: C25H20N2O4
Molecular Weight: 412.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc(-c2c3cccc(OC)c3nc3c2[nH]c2c(OC)cccc23)cc1
Standard InChI: InChI=1S/C25H20N2O4/c1-29-18-8-4-6-16-20(14-10-12-15(13-11-14)25(28)31-3)24-23(26-21(16)18)17-7-5-9-19(30-2)22(17)27-24/h4-13,27H,1-3H3
Standard InChI Key: SQTAVXTVQDOFPI-UHFFFAOYSA-N
Associated Targets(Human)
5637 630 Activities
RT-4 268 Activities
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A-427 643 Activities
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DAN-G 242 Activities
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MCF7 126967 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 |
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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: 412.45 | Molecular Weight (Monoisotopic): 412.1423 | AlogP: 5.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 73.44 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.28 | CX Basic pKa: 2.93 | CX LogP: 4.97 | CX LogD: 4.97 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.40 | Np Likeness Score: -0.02 |
References
| 1. Riechert-Krause F, Eick A, Grünert R, Bednarski PJ, Weisz K.. (2011) In vitro anticancer activity and evaluation of DNA duplex binding affinity of phenyl-substituted indoloquinolines., 21 (8): [PMID:21414783] [10.1016/j.bmcl.2011.02.088] |
Source
Source(1):