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ID: ALA3422772
Max Phase: Preclinical
Molecular Formula: C22H16N2O
Molecular Weight: 324.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2nc3ccccc3c3c2[nH]c2ccccc23)cc1
Standard InChI: InChI=1S/C22H16N2O/c1-25-15-12-10-14(11-13-15)21-22-20(16-6-2-4-8-18(16)23-21)17-7-3-5-9-19(17)24-22/h2-13,24H,1H3
Standard InChI Key: HSCGLUSTUXNZKC-UHFFFAOYSA-N
Associated Targets(Human)
A549 127892 Activities
DU-145 51482 Activities
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MCF7 126967 Activities
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HeLa 62764 Activities
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Associated Targets(non-human)
Mycobacterium sp. 32 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
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Properties
| Molecular Weight: 324.38 | Molecular Weight (Monoisotopic): 324.1263 | AlogP: 5.54 | #Rotatable Bonds: 2 |
| Polar Surface Area: 37.91 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.11 | CX Basic pKa: 2.67 | CX LogP: 5.12 | CX LogD: 5.12 |
| Aromatic Rings: 5 | Heavy Atoms: 25 | QED Weighted: 0.46 | Np Likeness Score: -0.29 |
References
| 1. Srihari P, Padmabhavani B, Ramesh S, Bharath Kumar Y, Singh A, Ummanni R.. (2015) PMA-SiO2 catalyzed synthesis of indolo[2,3-c]quinolines as potent anti cancer agents., 25 (11): [PMID:25933593] [10.1016/j.bmcl.2015.04.018] |
Source
Source(1):