1H-Imidazole-1-carbothioic acid O-cyclopentyl ester hydrochloride

ID: ALA3593798

PubChem CID: 122182175

Max Phase: Preclinical

Molecular Formula: C9H13ClN2OS

Molecular Weight: 196.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.S=C(OC1CCCC1)n1ccnc1

Standard InChI:  InChI=1S/C9H12N2OS.ClH/c13-9(11-6-5-10-7-11)12-8-3-1-2-4-8;/h5-8H,1-4H2;1H

Standard InChI Key:  SPUSNRWCXQLJON-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.7952    3.1389    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 S   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
   -2.5206    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571    7.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571    7.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936    5.8834    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
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  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: 196.27

Molecular Weight (Monoisotopic): 196.0670

AlogP: 1.98

#Rotatable Bonds: 1

Polar Surface Area: 27.05

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.98

CX LogP: 2.04

CX LogD: 2.04

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.64

Np Likeness Score: -0.55

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