| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1099061
Max Phase: Preclinical
Molecular Formula: C27H31ClN6O4
Molecular Weight: 539.04
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CN1C(=O)/C(=N\c2ncc(Cc3cc(OC)c(OC)c(OC)c3)c(N)n2)c2cc(Cl)ccc21
Standard InChI: InChI=1S/C27H31ClN6O4/c1-6-33(7-2)15-34-20-9-8-18(28)13-19(20)23(26(34)35)31-27-30-14-17(25(29)32-27)10-16-11-21(36-3)24(38-5)22(12-16)37-4/h8-9,11-14H,6-7,10,15H2,1-5H3,(H2,29,30,32)/b31-23-
Standard InChI Key: BPVKAPSAYKXYCG-SXBRIOAWSA-N
Associated Targets(Human)
CCRF-CEM 65223 Activities
MT4 17854 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Huh-7 12904 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Human immunodeficiency virus 3636 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Priestia megaterium 1154 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Salmonella typhi 4293 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Edwardsiella tarda 165 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Escherichia coli 133304 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Pseudomonas aeruginosa 123386 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Shigella sonnei 625 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Klebsiella pneumoniae 43867 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Salmonella enteritidis 727 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Proteus vulgaris 5823 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Vibrio fluvialis 60 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Staphylococcus aureus 210822 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Morganella morganii 1291 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Enterobacter 462 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Citrobacter freundii 1864 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Salmonella typhimurium 15756 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Proteus mirabilis 3894 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Vibrio cholerae 1211 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Salmonella paratyphi 588 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Hepatitis C virus 23859 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Human immunodeficiency virus 1 70413 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mycobacterium tuberculosis 203094 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Vibrio parahaemolyticus 473 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Shigella boydii 323 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Plesiomonas 19 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Vibrio mimicus 31 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 539.04 | Molecular Weight (Monoisotopic): 538.2095 | AlogP: 4.10 | #Rotatable Bonds: 10 |
| Polar Surface Area: 115.40 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.68 | CX LogP: 4.56 | CX LogD: 4.49 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.41 | Np Likeness Score: -0.72 |
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):