ID: ALA34885
Chembl Id: CHEMBL34885
PubChem CID: 10637046
Max Phase: Preclinical
Molecular Formula: C10H10ClN3O5
Molecular Weight: 287.66
Molecule Type: Small molecule
Associated Items:
Synonyms: 4-Nitrobenzyl 2-Chloroethyl(Nitroso)Carbamate | CHEMBL34885|4-nitrobenzyl 2-chloroethyl(nitroso)carbamate
Canonical SMILES: O=NN(CCCl)C(=O)OCc1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C10H10ClN3O5/c11-5-6-13(12-16)10(15)19-7-8-1-3-9(4-2-8)14(17)18/h1-4H,5-7H2
Standard InChI Key: OEMDLFPSWNEDMH-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: 287.66 | Molecular Weight (Monoisotopic): 287.0309 | AlogP: 2.45 | #Rotatable Bonds: 6 |
| Polar Surface Area: 102.11 | Molecular Species: ┄ | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.75 | CX LogD: 2.75 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.35 | Np Likeness Score: -0.89 |
| 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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