Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA363430
Max Phase: Preclinical
Molecular Formula: C24H34Cl3N7O3
Molecular Weight: 503.03
Molecule Type: Small molecule
Associated Items:
ID: ALA363430
Max Phase: Preclinical
Molecular Formula: C24H34Cl3N7O3
Molecular Weight: 503.03
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.N#CN/C(=N\CCCCCCOc1ccc(Cl)cc1)Nc1cc[n+](COC(=O)NCCCN)cc1.[Cl-]
Standard InChI: InChI=1S/C24H32ClN7O3.2ClH/c25-20-6-8-22(9-7-20)34-17-4-2-1-3-13-28-23(30-18-27)31-21-10-15-32(16-11-21)19-35-24(33)29-14-5-12-26;;/h6-11,15-16H,1-5,12-14,17,19,26H2,(H2,28,29,30,33);2*1H
Standard InChI Key: VIGGHMSBQOLPMS-UHFFFAOYSA-N
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: 503.03 | Molecular Weight (Monoisotopic): 502.2328 | AlogP: 3.14 | #Rotatable Bonds: 14 |
Polar Surface Area: 137.67 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
#RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 13.89 | CX Basic pKa: 9.77 | CX LogP: -1.00 | CX LogD: -3.29 |
Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.08 | Np Likeness Score: -0.62 |
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] |
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