ID: ALA34613
Chembl Id: CHEMBL34613
PubChem CID: 10751904
Max Phase: Preclinical
Molecular Formula: C8H8ClN3O3
Molecular Weight: 229.62
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=NN(CCCl)C(=O)Oc1cccnc1
Standard InChI: InChI=1S/C8H8ClN3O3/c9-3-5-12(11-14)8(13)15-7-2-1-4-10-6-7/h1-2,4,6H,3,5H2
Standard InChI Key: VLNZLFWCMSRDQI-UHFFFAOYSA-N
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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: 229.62 | Molecular Weight (Monoisotopic): 229.0254 | AlogP: 1.80 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.80 | CX LogP: 1.53 | CX LogD: 1.53 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.45 | Np Likeness Score: -0.99 |
| 1. Reynolds RC, Tiwari A, Harwell JE, Gordon DG, Garrett BD, Gilbert KS, Schmid SM, Waud WR, Struck RF.. (2000) Synthesis and evaluation of several new (2-chloroethyl)nitrosocarbamates as potential anticancer agents., 43 (8): [PMID:10780904] [10.1021/jm990417j] |
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