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ID: ALA1096329
Max Phase: Preclinical
Molecular Formula: C31H39ClN6O4
Molecular Weight: 595.14
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCN(CCCC)CN1C(=O)/C(=N\c2ncc(Cc3cc(OC)c(OC)c(OC)c3)c(N)n2)c2cc(Cl)ccc21
Standard InChI: InChI=1S/C31H39ClN6O4/c1-6-8-12-37(13-9-7-2)19-38-24-11-10-22(32)17-23(24)27(30(38)39)35-31-34-18-21(29(33)36-31)14-20-15-25(40-3)28(42-5)26(16-20)41-4/h10-11,15-18H,6-9,12-14,19H2,1-5H3,(H2,33,34,36)/b35-27-
Standard InChI Key: GQVHCPYUZTZNGW-LSWMGQQCSA-N
Associated Targets(Human)
CCRF-CEM 65223 Activities
MT4 17854 Activities
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Huh-7 12904 Activities
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Associated Targets(non-human)
Human immunodeficiency virus 3636 Activities
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Human immunodeficiency virus 1 70413 Activities
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Pseudomonas aeruginosa 123386 Activities
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Priestia megaterium 1154 Activities
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Enterobacter 462 Activities
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Citrobacter freundii 1864 Activities
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Salmonella typhi 4293 Activities
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Salmonella typhimurium 15756 Activities
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Proteus mirabilis 3894 Activities
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Proteus vulgaris 5823 Activities
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Edwardsiella tarda 165 Activities
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Escherichia coli 133304 Activities
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Vibrio fluvialis 60 Activities
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Staphylococcus aureus 210822 Activities
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Shigella sonnei 625 Activities
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Klebsiella pneumoniae 43867 Activities
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Salmonella enteritidis 727 Activities
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Salmonella paratyphi 588 Activities
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Vibrio cholerae 1211 Activities
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Morganella morganii 1291 Activities
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Hepatitis C virus 23859 Activities
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Mycobacterium tuberculosis 203094 Activities
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Shigella boydii 323 Activities
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Plesiomonas 19 Activities
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Vibrio parahaemolyticus 473 Activities
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Vibrio mimicus 31 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: 595.14 | Molecular Weight (Monoisotopic): 594.2721 | AlogP: 5.66 | #Rotatable Bonds: 14 |
| Polar Surface Area: 115.40 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 7.38 | CX LogP: 6.50 | CX LogD: 6.21 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.25 | Np Likeness Score: -0.70 |
References
| 1. Pawar V, Lokwani D, Bhandari S, Mitra D, Sabde S, Bothara K, Madgulkar A.. (2010) Design of potential reverse transcriptase inhibitor containing Isatin nucleus using molecular modeling studies., 18 (9): [PMID:20381364] [10.1016/j.bmc.2010.03.030] |
| 2. Sriram D, Bal TR, Yogeeswari P. (2005) Synthesis, Antiviral and Antibacterial Activities of Isatin Mannich Bases, 14 (4): [10.1007/s00044-005-0135-x] |
Source
Source(1):