SID24812914

ID: ALA1604915

PubChem CID: 3457778

Max Phase: Preclinical

Molecular Formula: C17H23N5O3S

Molecular Weight: 377.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(OC)c(NC(=O)Nc2nnc(N3CCCCC3C)s2)c1

Standard InChI:  InChI=1S/C17H23N5O3S/c1-11-6-4-5-9-22(11)17-21-20-16(26-17)19-15(23)18-13-10-12(24-2)7-8-14(13)25-3/h7-8,10-11H,4-6,9H2,1-3H3,(H2,18,19,20,23)

Standard InChI Key:  ZYWZVCJJFMZMIM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.3781   -3.4227    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4328   -1.7003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183   -2.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4328    1.5997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6080   -4.8748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019   -4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568   -3.4227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894   -2.1128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0039   -0.8753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1231   -4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894   -2.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183   -0.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -4.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4328   -0.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0039   -1.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725   -5.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183    0.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4328    0.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9134   -5.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473   -0.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473    0.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574   -6.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779   -6.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641   -4.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473   -2.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473    2.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  1 11  1  0
  2 14  1  0
  2 25  1  0
  3 15  2  0
  4 18  1  0
  4 26  1  0
  5 10  1  0
  5 13  1  0
  5 16  1  0
  6  7  1  0
  6 10  2  0
  7 11  2  0
  8 11  1  0
  8 15  1  0
  9 12  1  0
  9 15  1  0
 12 14  1  0
 12 17  2  0
 13 19  1  0
 13 24  1  0
 14 20  2  0
 16 22  1  0
 17 18  1  0
 18 21  2  0
 19 23  1  0
 20 21  1  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604915

   1-(2,5-Dimethoxyphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea

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: 377.47

Molecular Weight (Monoisotopic): 377.1522

AlogP: 3.58

#Rotatable Bonds: 5

Polar Surface Area: 88.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.51

CX Basic pKa: ┄

CX LogP: 3.32

CX LogD: 2.52

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.83

Np Likeness Score: -1.75

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays