(+/-)-trans-4-methyl-2-(thiiran-2-yl)pentanoic acid

ID: ALA4167456

PubChem CID: 145955234

Max Phase: Preclinical

Molecular Formula: C8H14O2S

Molecular Weight: 174.26

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C8H14O2S/c1-5(2)3-6(8(9)10)7-4-11-7/h5-7H,3-4H2,1-2H3,(H,9,10)/t6-,7-/m0/s1

Standard InChI Key:  QMGPQFXPKGIUMG-BQBZGAKWSA-N

Molfile:  

     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
   13.5084  -11.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5043  -10.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2141   -9.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7904   -9.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9238  -10.2738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2099   -9.0475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3708   -9.1682    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9658   -9.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2223  -11.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2264  -12.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7862  -10.6936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9279  -11.0951    0.0000 C   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
  9 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4167456

   ---

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: 174.26

Molecular Weight (Monoisotopic): 174.0715

AlogP: 1.85

#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: 4.71

CX Basic pKa: ┄

CX LogP: 2.00

CX LogD: -0.63

Aromatic Rings: ┄

Heavy Atoms: 11

QED Weighted: 0.66

Np Likeness Score: 0.67

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