(+/-)-trans-2-(thiiran-2-yl)pentanoic acid

ID: ALA4172319

PubChem CID: 145950532

Max Phase: Preclinical

Molecular Formula: C7H12O2S

Molecular Weight: 160.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC[C@H](C(=O)O)[C@@H]1CS1

Standard InChI:  InChI=1S/C7H12O2S/c1-2-3-5(7(8)9)6-4-10-6/h5-6H,2-4H2,1H3,(H,8,9)/t5-,6-/m0/s1

Standard InChI Key:  DPJUOMZQCPAWGT-WDSKDSINSA-N

Molfile:  

     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
   11.9525   -3.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9483   -2.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6540   -2.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2386   -2.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3637   -2.5641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6498   -1.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8231   -1.4627    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4181   -2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6622   -3.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6663   -4.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2343   -2.9799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  3  5  2  0
  3  6  1  0
  4  7  1  0
  8  7  1  0
  4  8  1  0
  1  9  1  0
  9 10  1  0
  4 11  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA4172319

   ---

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: 160.24

Molecular Weight (Monoisotopic): 160.0558

AlogP: 1.60

#Rotatable Bonds: 4

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.63

CX Basic pKa: ┄

CX LogP: 1.71

CX LogD: -0.99

Aromatic Rings: ┄

Heavy Atoms: 10

QED Weighted: 0.63

Np Likeness Score: 0.82

References

1. Testero SA, Granados C, Fernández D, Gallego P, Covaleda G, Reverter D, Vendrell J, Avilés FX, Pallarès I, Mobashery S..  (2017)  Discovery of Mechanism-Based Inactivators for Human Pancreatic Carboxypeptidase A from a Focused Synthetic Library.,  8  (10): [PMID:29057062] [10.1021/acsmedchemlett.7b00346]

Source

Source(1):

• Scientific Literature