SID17458783

ID: ALA1603145

PubChem CID: 4293570

Max Phase: Preclinical

Molecular Formula: C16H16N2O2S

Molecular Weight: 300.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)C(Cc1ccccc1)NC(=S)Nc1ccccc1

Standard InChI:  InChI=1S/C16H16N2O2S/c19-15(20)14(11-12-7-3-1-4-8-12)18-16(21)17-13-9-5-2-6-10-13/h1-10,14H,11H2,(H,19,20)(H2,17,18,21)

Standard InChI Key:  OPPVUBSIFDPEHQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.5538   -0.0490    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712   -0.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087    0.6655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5538    1.3799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7913    0.6655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712    1.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663    0.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837    0.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2038   -0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9212    1.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9212    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0288   -0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7913   -0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7462    1.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7462    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4413   -0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2038   -1.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1587    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0288   -1.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0
  2 10  2  0
  3 10  1  0
  4  6  1  0
  4  7  1  0
  5  7  1  0
  5 11  1  0
  6  8  1  0
  6 10  1  0
  8  9  1  0
  9 12  2  0
  9 13  1  0
 11 14  2  0
 11 15  1  0
 12 16  1  0
 13 17  2  0
 14 18  1  0
 15 19  2  0
 16 20  2  0
 17 20  1  0
 18 21  2  0
 19 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1603145

   3-Phenyl-2-(phenylcarbamothioylamino)propanoic acid

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: 300.38

Molecular Weight (Monoisotopic): 300.0932

AlogP: 2.67

#Rotatable Bonds: 5

Polar Surface Area: 61.36

Molecular Species: ACID

HBA: 2

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.18

CX Basic pKa: ┄

CX LogP: 3.69

CX LogD: 0.65

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.74

Np Likeness Score: -0.86

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays