ID: ALA596787
Chembl Id: CHEMBL596787
PubChem CID: 46228802
Max Phase: Preclinical
Molecular Formula: C27H20ClN5O4
Molecular Weight: 513.94
Molecule Type: Small molecule
Associated Items:
Synonyms: 7-N-Chloroacetyldemethyllavendamycin Pyrrolidine Amide | CHEMBL596787|7-N-Chloroacetyldemethyllavendamycin pyrrolidine amide
Canonical SMILES: O=C(CCl)NC1=CC(=O)c2ccc(-c3nc(C(=O)N4CCCC4)cc4c3[nH]c3ccccc34)nc2C1=O
Standard InChI: InChI=1S/C27H20ClN5O4/c28-13-22(35)29-19-12-21(34)15-7-8-18(31-24(15)26(19)36)25-23-16(14-5-1-2-6-17(14)30-23)11-20(32-25)27(37)33-9-3-4-10-33/h1-2,5-8,11-12,30H,3-4,9-10,13H2,(H,29,35)
Standard InChI Key: UBUVJMWIVJOQFK-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 513.94 | Molecular Weight (Monoisotopic): 513.1204 | AlogP: 3.63 | #Rotatable Bonds: 4 |
| Polar Surface Area: 125.12 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.74 | CX Basic pKa: 0.47 | CX LogP: 2.27 | CX LogD: 2.27 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.40 | Np Likeness Score: -0.20 |
| 1. Cai W, Hassani M, Karki R, Walter ED, Koelsch KH, Seradj H, Lineswala JP, Mirzaei H, York JS, Olang F, Sedighi M, Lucas JS, Eads TJ, Rose AS, Charkhzarrin S, Hermann NG, Beall HD, Behforouz M.. (2010) Synthesis, metabolism and in vitro cytotoxicity studies on novel lavendamycin antitumor agents., 18 (5): [PMID:20149966] [10.1016/j.bmc.2010.01.037] |
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