SID3716751

ID: ALA1604106

PubChem CID: 300571

Max Phase: Preclinical

Molecular Formula: C13H12N2OS

Molecular Weight: 244.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C2NC(=O)c3ccccc3N2)s1

Standard InChI:  InChI=1S/C13H12N2OS/c1-8-6-7-11(17-8)12-14-10-5-3-2-4-9(10)13(16)15-12/h2-7,12,14H,1H3,(H,15,16)

Standard InChI Key:  SMZMLCNTHXBCBB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -2.2751    1.5640    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7599   -1.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7599    0.7435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744   -0.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744    0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454   -0.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454    0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1888    0.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7599   -0.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9425    0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0821    1.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690   -0.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690    0.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4946    1.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835   -0.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835    0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4176    2.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  1 11  1  0
  2  9  2  0
  3  5  1  0
  3  7  1  0
  4  5  1  0
  4  9  1  0
  5  8  1  0
  6  7  1  0
  6  9  1  0
  6 12  2  0
  7 13  2  0
  8 10  2  0
 10 14  1  0
 11 14  2  0
 11 17  1  0
 12 15  1  0
 13 16  1  0
 15 16  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604106

   4(1H)-Quinazolinone,3-dihydro-2-(5-methyl-2-thienyl)-

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: 244.32

Molecular Weight (Monoisotopic): 244.0670

AlogP: 2.91

#Rotatable Bonds: 1

Polar Surface Area: 41.13

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.98

CX Basic pKa: ┄

CX LogP: 3.61

CX LogD: 3.61

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.81

Np Likeness Score: -1.15

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays