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ID: ALA3809783
Max Phase: Preclinical
Molecular Formula: C22H20N2O3
Molecular Weight: 360.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2[nH]cc(C(=O)C(=O)CCCc3c[nH]c4ccccc34)c2c1
Standard InChI: InChI=1S/C22H20N2O3/c1-27-15-9-10-20-17(11-15)18(13-24-20)22(26)21(25)8-4-5-14-12-23-19-7-3-2-6-16(14)19/h2-3,6-7,9-13,23-24H,4-5,8H2,1H3
Standard InChI Key: NRIAUEWTAVIVLL-UHFFFAOYSA-N
Associated Targets(Human)
HeLa 62764 Activities
MDA-MB-231 73002 Activities
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Associated Targets(non-human)
Pseudomonas putida 467 Activities
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Escherichia coli 133304 Activities
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Klebsiella pneumoniae 43867 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: 360.41 | Molecular Weight (Monoisotopic): 360.1474 | AlogP: 4.43 | #Rotatable Bonds: 7 |
| Polar Surface Area: 74.95 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.80 | CX Basic pKa: | CX LogP: 4.58 | CX LogD: 4.58 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.38 | Np Likeness Score: -0.10 |
References
| 1. Tantak MP, Gupta V, Nikhil K, Arun V, Singh RP, Jha PN, Shah K, Kumar D.. (2016) Sequential one-pot synthesis of bis(indolyl)glyoxylamides: Evaluation of antibacterial and anticancer activities., 26 (13): [PMID:27173802] [10.1016/j.bmcl.2016.04.080] |
Source
Source(1):