| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA189478
Max Phase: Preclinical
Molecular Formula: C25H35Cl3N6O3
Molecular Weight: 502.04
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)[C@@H](N)C(=O)OC[n+]1ccc(N/C(=N/CCCCCCOc2ccc(Cl)cc2)NC#N)cc1.Cl.[Cl-]
Standard InChI: InChI=1S/C25H33ClN6O3.2ClH/c1-19(2)23(28)24(33)35-18-32-14-11-21(12-15-32)31-25(30-17-27)29-13-5-3-4-6-16-34-22-9-7-20(26)8-10-22;;/h7-12,14-15,19,23H,3-6,13,16,18,28H2,1-2H3,(H,29,30);2*1H/t23-;;/m1../s1
Standard InChI Key: CAVWZDUEUBYNLK-MQWQBNKOSA-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: 502.04 | Molecular Weight (Monoisotopic): 501.2375 | AlogP: 3.59 | #Rotatable Bonds: 13 |
| Polar Surface Area: 125.64 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.47 | CX LogP: 0.38 | CX LogD: 0.04 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.07 | Np Likeness Score: -0.43 |
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):