| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA305925
Max Phase: Preclinical
Molecular Formula: C31H29ClN6O8
Molecular Weight: 649.06
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2cc(C(=O)N3CC(CCl)c4c3cc(NC(=O)OCc3cnc([N+](=O)[O-])n3C)c3ccccc43)[nH]c2c(OC)c1OC
Standard InChI: InChI=1S/C31H29ClN6O8/c1-36-18(13-33-30(36)38(41)42)15-46-31(40)35-21-11-23-25(20-8-6-5-7-19(20)21)17(12-32)14-37(23)29(39)22-9-16-10-24(43-2)27(44-3)28(45-4)26(16)34-22/h5-11,13,17,34H,12,14-15H2,1-4H3,(H,35,40)
Standard InChI Key: SGYKVLLOHIVPDZ-UHFFFAOYSA-N
Associated Targets(Human)
SK-OV-3 52876 Activities
Associated Targets(non-human)
SC-3 21 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 649.06 | Molecular Weight (Monoisotopic): 648.1735 | AlogP: 5.72 | #Rotatable Bonds: 9 |
| Polar Surface Area: 163.08 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.42 | CX Basic pKa: | CX LogP: 4.06 | CX LogD: 4.06 |
| Aromatic Rings: 5 | Heavy Atoms: 46 | QED Weighted: 0.12 | Np Likeness Score: -0.58 |
References
| 1. Hay MP, Sykes BM, Denny WA, Wilson WR.. (1999) A 2-nitroimidazole carbamate prodrug of 5-amimo-1-(chloromethyl)-3-[(5,6,7-trimethoxyindol-2-yl)carbony l]-1,2-dihydro-3H--benz[E]indole (amino-seco-CBI-TMI) for use with ADEPT and GDEPT., 9 (15): [PMID:10465553] [10.1016/s0960-894x(99)00381-9] |
Source
Source(1):