1-Isopropoxycarbonylimidazole hydrochloride

ID: ALA3593962

PubChem CID: 122182290

Max Phase: Preclinical

Molecular Formula: C7H11ClN2O2

Molecular Weight: 154.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)OC(=O)n1ccnc1.Cl

Standard InChI:  InChI=1S/C7H10N2O2.ClH/c1-6(2)11-7(10)9-4-3-8-5-9;/h3-6H,1-2H3;1H

Standard InChI Key:  KEJSWPINLVXGEU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.7952    2.3720    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031    2.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040    3.5228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350    3.3761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071    5.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472    5.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2689    5.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
M  END

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: 154.17

Molecular Weight (Monoisotopic): 154.0742

AlogP: 1.28

#Rotatable Bonds: 1

Polar Surface Area: 44.12

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.66

CX LogP: 0.57

CX LogD: 0.57

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.61

Np Likeness Score: -0.91

References

1. Brunhofer-Bolzer G, Gabriel M, Studenik CR, Erker T..  (2015)  Discovery of small molecules with vasodilating characteristics and adjustable hydrolytic behavior.,  23  (15): [PMID:26072172] [10.1016/j.bmc.2015.05.049]

Source

Source(1):

• Scientific Literature