| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA362089
Max Phase: Preclinical
Molecular Formula: C30H45Cl3N6O4
Molecular Weight: 588.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.N#CN/C(=N\CCCCCCOc1ccc(Cl)cc1)Nc1cc[n+](COC(=O)OCCCCCCCCCN)cc1.[Cl-]
Standard InChI: InChI=1S/C30H43ClN6O4.2ClH/c31-26-12-14-28(15-13-26)39-22-10-7-5-9-19-34-29(35-24-33)36-27-16-20-37(21-17-27)25-41-30(38)40-23-11-6-3-1-2-4-8-18-32;;/h12-17,20-21H,1-11,18-19,22-23,25,32H2,(H,34,35);2*1H
Standard InChI Key: UTWHXOBIFJGEFC-UHFFFAOYSA-N
Associated Targets(Human)
NSCLC 640 Activities
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: 588.17 | Molecular Weight (Monoisotopic): 587.3107 | AlogP: 5.91 | #Rotatable Bonds: 20 |
| Polar Surface Area: 134.87 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 10.21 | CX LogP: 2.47 | CX LogD: -0.14 |
| Aromatic Rings: 2 | Heavy Atoms: 41 | QED Weighted: 0.03 | Np Likeness Score: -0.39 |
References
| 1. Binderup E, Björkling F, Hjarnaa PV, Latini S, Baltzer B, Carlsen M, Binderup L.. (2005) EB1627: a soluble prodrug of the potent anticancer cyanoguanidine CHS828., 15 (10): [PMID:15863303] [10.1016/j.bmcl.2005.03.064] |
Source
Source(1):