pyrimidin-5-yl 2-chloroethyl(nitroso)carbamate

ID: ALA286373

Chembl Id: CHEMBL286373

PubChem CID: 10513672

Max Phase: Preclinical

Molecular Formula: C7H7ClN4O3

Molecular Weight: 230.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=NN(CCCl)C(=O)Oc1cncnc1

Standard InChI:  InChI=1S/C7H7ClN4O3/c8-1-2-12(11-14)7(13)15-6-3-9-5-10-4-6/h3-5H,1-2H2

Standard InChI Key:  XERJZJRQJHUOSM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA286373

   pyrimidin-5-yl N-(2-chloroethyl)-N-nitrosocarbamate

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

Calculated Properties

Molecular Weight: 230.61

Molecular Weight (Monoisotopic): 230.0207

AlogP: 1.20

#Rotatable Bonds: 4

Polar Surface Area: 84.75

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.20

CX LogP: 0.82

CX LogD: 0.82

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.44

Np Likeness Score: -0.73

References

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]

Source

Source(1):

• Scientific Literature