Carbonothioic acid O-butyl O-(dimethylamino)propyl diester hydrochloride

ID: ALA3593969

PubChem CID: 122182298

Max Phase: Preclinical

Molecular Formula: C10H22ClNO2S

Molecular Weight: 219.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCOC(=S)OCCCN(C)C.Cl

Standard InChI:  InChI=1S/C10H21NO2S.ClH/c1-4-5-8-12-10(14)13-9-6-7-11(2)3;/h4-9H2,1-3H3;1H

Standard InChI Key:  WQLQHBXRJVRLHI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 13  0  0  0  0  0  0  0  0999 V2000
   16.7999    0.3750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0999    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7999   -1.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6999    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2606    0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0393    0.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  4  6  1  0
  2  7  1  0
  6  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  8 14  1  0
 14 15  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: 219.35

Molecular Weight (Monoisotopic): 219.1293

AlogP: 2.06

#Rotatable Bonds: 7

Polar Surface Area: 21.70

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.46

CX LogP: 2.83

CX LogD: 0.79

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.48

Np Likeness Score: -0.61

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