| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3898261
Max Phase: Preclinical
Molecular Formula: C17H19ClN8O3
Molecular Weight: 418.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(OCc2ccccc2)c2ncn(CCNC(=O)N(CCCl)N=O)c2n1
Standard InChI: InChI=1S/C17H19ClN8O3/c18-6-8-26(24-28)17(27)20-7-9-25-11-21-13-14(25)22-16(19)23-15(13)29-10-12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,20,27)(H2,19,22,23)
Standard InChI Key: WFIOEKMZVNMZTQ-UHFFFAOYSA-N
Associated Targets(Human)
SF-126 160 Activities
6-O-methylguanine-DNA methyltransferase 451 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 |
|---|
Properties
| Molecular Weight: 418.85 | Molecular Weight (Monoisotopic): 418.1269 | AlogP: 1.92 | #Rotatable Bonds: 9 |
| Polar Surface Area: 140.62 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.63 | CX Basic pKa: 4.61 | CX LogP: 2.12 | CX LogD: 2.12 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.31 | Np Likeness Score: -1.01 |
References
| 1. Wang Y, Ren T, Lai X, Sun G, Zhao L, Zhang N, Zhong R.. (2017) Synthesis and Antitumor Activity Evaluation of a Novel Combi-nitrosourea Prodrug: BGCNU., 8 (2): [PMID:28197307] [10.1021/acsmedchemlett.6b00358] |
Source
Source(1):