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ID: ALA1096328
Max Phase: Preclinical
Molecular Formula: C37H35ClN6O4
Molecular Weight: 663.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(Cc2cnc(/N=C3\C(=O)N(CN(Cc4ccccc4)Cc4ccccc4)c4ccc(Cl)cc43)nc2N)cc(OC)c1OC
Standard InChI: InChI=1S/C37H35ClN6O4/c1-46-31-17-26(18-32(47-2)34(31)48-3)16-27-20-40-37(42-35(27)39)41-33-29-19-28(38)14-15-30(29)44(36(33)45)23-43(21-24-10-6-4-7-11-24)22-25-12-8-5-9-13-25/h4-15,17-20H,16,21-23H2,1-3H3,(H2,39,40,42)/b41-33-
Standard InChI Key: NNXVXPDHXUMGRF-AZOIZXLMSA-N
Associated Targets(Human)
Huh-7 12904 Activities
MT4 17854 Activities
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CCRF-CEM 65223 Activities
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Associated Targets(non-human)
Human immunodeficiency virus 3636 Activities
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Priestia megaterium 1154 Activities
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Citrobacter freundii 1864 Activities
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Salmonella typhimurium 15756 Activities
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Vibrio fluvialis 60 Activities
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Pseudomonas aeruginosa 123386 Activities
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Shigella sonnei 625 Activities
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Klebsiella pneumoniae 43867 Activities
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Enterobacter 462 Activities
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Salmonella enteritidis 727 Activities
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Salmonella typhi 4293 Activities
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Salmonella paratyphi 588 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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Staphylococcus aureus 210822 Activities
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Morganella morganii 1291 Activities
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Vibrio cholerae 1211 Activities
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Mycobacterium tuberculosis 203094 Activities
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Human immunodeficiency virus 1 70413 Activities
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Hepatitis C virus 23859 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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Shigella boydii 323 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: 663.18 | Molecular Weight (Monoisotopic): 662.2408 | AlogP: 6.46 | #Rotatable Bonds: 12 |
| 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: 6.32 | CX LogP: 7.30 | CX LogD: 7.26 |
| Aromatic Rings: 5 | Heavy Atoms: 48 | QED Weighted: 0.16 | Np Likeness Score: -0.66 |
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):