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ID: ALA3422775
Max Phase: Preclinical
Molecular Formula: C28H20N2O
Molecular Weight: 400.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(COc2ccc(-c3nc4ccccc4c4c3[nH]c3ccccc34)cc2)cc1
Standard InChI: InChI=1S/C28H20N2O/c1-2-8-19(9-3-1)18-31-21-16-14-20(15-17-21)27-28-26(22-10-4-6-12-24(22)29-27)23-11-5-7-13-25(23)30-28/h1-17,30H,18H2
Standard InChI Key: OTVYDHMAEFBUCT-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: 400.48 | Molecular Weight (Monoisotopic): 400.1576 | AlogP: 7.12 | #Rotatable Bonds: 4 |
| 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: 2.66 | CX LogP: 6.85 | CX LogD: 6.85 |
| Aromatic Rings: 6 | Heavy Atoms: 31 | QED Weighted: 0.34 | Np Likeness Score: -0.40 |
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):