SID17513307

ID: ALA1405652

Cas Number: 315230-86-5

PubChem CID: 761629

Max Phase: Preclinical

Molecular Formula: C16H14N2S

Molecular Weight: 266.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C2Nc3cccc4cccc(c34)N2)s1

Standard InChI:  InChI=1S/C16H14N2S/c1-10-8-9-14(19-10)16-17-12-6-2-4-11-5-3-7-13(18-16)15(11)12/h2-9,16-18H,1H3

Standard InChI Key:  TWLCHPQEGKAWQZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -2.8879   -0.9005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7053   -1.2360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197    0.0015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092   -0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7053    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197   -0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342   -1.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237   -1.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7053    1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4382    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237    1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204   -2.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4399   -1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4382   -0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092    1.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0274   -2.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2604   -1.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  1 15  1  0
  2  5  1  0
  2  7  1  0
  3  6  1  0
  3  7  1  0
  4  5  1  0
  4  6  2  0
  4  8  1  0
  5 10  2  0
  6 11  1  0
  7  9  1  0
  8 12  1  0
  8 13  2  0
  9 14  2  0
 10 16  1  0
 11 17  2  0
 12 16  2  0
 13 17  1  0
 14 18  1  0
 15 18  2  0
 15 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1405652

   2-(5-methyl-2-thienyl)-2,3-dihydro-1H-perimidine

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: 266.37

Molecular Weight (Monoisotopic): 266.0878

AlogP: 4.75

#Rotatable Bonds: 1

Polar Surface Area: 24.06

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.49

CX Basic pKa: 0.93

CX LogP: 4.35

CX LogD: 4.35

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.66

Np Likeness Score: -0.94

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays