SID11110826

ID: ALA1315945

PubChem CID: 6603733

Max Phase: Preclinical

Molecular Formula: C16H18N2OS

Molecular Weight: 286.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](N)Cc1c[nH]c2ccc(OCc3cccs3)cc12

Standard InChI:  InChI=1S/C16H18N2OS/c1-11(17)7-12-9-18-16-5-4-13(8-15(12)16)19-10-14-3-2-6-20-14/h2-6,8-9,11,18H,7,10,17H2,1H3/t11-/m0/s1

Standard InChI Key:  ALFGDCNSEBJYSP-NSHDSACASA-N

Molfile:  

     RDKit          2D

 20 22  0  0  1  0  0  0  0  0999 V2000
    1.5251   -0.7868    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244    1.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2036    2.7636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5205   -0.3120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190    1.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190    2.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2036    1.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045    1.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099    1.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045    2.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099    2.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586    0.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389    0.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244    0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2655    0.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1925    0.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3321   -0.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7446   -0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8176    1.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0
  1 18  1  0
  2  9  1  0
  2 15  1  0
  3  6  1  0
  3 10  1  0
 16  4  1  1
  5  6  2  0
  5  7  1  0
  5  8  1  0
  6 11  1  0
  7 10  2  0
  7 13  1  0
  8  9  2  0
  9 12  1  0
 11 12  2  0
 13 16  1  0
 14 15  1  0
 14 17  2  0
 16 20  1  0
 17 19  1  0
 18 19  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1315945

   Lopac-B-175

Molecule Features

Natural Product: Yes

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: 286.40

Molecular Weight (Monoisotopic): 286.1140

AlogP: 3.70

#Rotatable Bonds: 5

Polar Surface Area: 51.04

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.98

CX LogP: 3.38

CX LogD: 0.93

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.75

Np Likeness Score: -1.17

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays