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ID: ALA4866594
Max Phase: Preclinical
Molecular Formula: C20H23N3O6S
Molecular Weight: 433.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1c2c(cc3c1C(CC(=O)c1c(O)n(C)c(=S)n(C)c1=O)N(C)CC3)OCO2
Standard InChI: InChI=1S/C20H23N3O6S/c1-21-6-5-10-7-13-16(29-9-28-13)17(27-4)14(10)11(21)8-12(24)15-18(25)22(2)20(30)23(3)19(15)26/h7,11,25H,5-6,8-9H2,1-4H3
Standard InChI Key: CPHAHVLHJGLJBB-UHFFFAOYSA-N
Associated Targets(Human)
HEK293 82097 Activities
Associated Targets(non-human)
Escherichia coli 133304 Activities
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Enterobacter cloacae 7976 Activities
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Morganella morganii 1291 Activities
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Pseudomonas aeruginosa 123386 Activities
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Klebsiella pneumoniae 43867 Activities
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Enterobacter 462 Activities
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Proteus sp. 112 Activities
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Citrobacter koseri 193 Activities
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Hafnia alvei 26 Activities
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Proteus vulgaris 5823 Activities
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Candida albicans 78123 Activities
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Klebsiella aerogenes 4963 Activities
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Klebsiella oxytoca 929 Activities
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Staphylococcus aureus 210822 Activities
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Bacillus subtilis 32866 Activities
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Aeromonas 15 Activities
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Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 433.49 | Molecular Weight (Monoisotopic): 433.1308 | AlogP: 1.70 | #Rotatable Bonds: 4 |
| Polar Surface Area: 95.16 | Molecular Species: ACID | HBA: 10 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.73 | CX Basic pKa: 6.80 | CX LogP: 0.81 | CX LogD: 0.34 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.58 | Np Likeness Score: 0.42 |
References
| 1. Ivanenkov YA, Yu Filyaeva K, Matniyazov RT, Baymiev AK, Baymiev AK, Vladimirova AA, Yamidanov RS, Mavzyutov AR, Zileeva ZR, Zainullina LF, Vakhitova JV, Marina VI, Terentiev VA, Osterman IA, Kartsev VG, Bezrukov DS, Dontsova OA.. (2021) Antibacterial activity of noscapine analogs., 43 [PMID:33892103] [10.1016/j.bmcl.2021.128055] |
Source
Source(1):