SID103905063

ID: ALA2004419

PubChem CID: 49830799

Max Phase: Preclinical

Molecular Formula: C22H19F2N5S

Molecular Weight: 423.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Cn1c(N)nc2c(F)cc(-c3c(-c4ccc(F)cc4)nc4sccn34)cc21

Standard InChI:  InChI=1S/C22H19F2N5S/c1-12(2)11-29-17-10-14(9-16(24)19(17)26-21(29)25)20-18(13-3-5-15(23)6-4-13)27-22-28(20)7-8-30-22/h3-10,12H,11H2,1-2H3,(H2,25,26)

Standard InChI Key:  AKWVKIGCMCHYJT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
    4.8439    0.7560    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184   -2.3307    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382    1.0335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -0.2941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708   -0.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577   -0.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9507    1.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7577    1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292   -1.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730   -0.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161   -2.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8600   -0.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315   -1.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0
  1 21  1  0
  2 16  1  0
  3 28  1  0
  4  9  1  0
  4 13  1  0
  4 20  1  0
  5 12  1  0
  5 19  1  0
  5 22  1  0
  6 11  1  0
  6 13  2  0
  7 14  1  0
  7 19  2  0
  8 19  1  0
  9 10  1  0
  9 11  2  0
 10 15  1  0
 10 17  2  0
 11 18  1  0
 12 14  1  0
 12 15  2  0
 14 16  2  0
 16 17  1  0
 18 23  2  0
 18 24  1  0
 20 21  2  0
 22 25  1  0
 23 26  1  0
 24 27  2  0
 25 29  1  0
 25 30  1  0
 26 28  2  0
 27 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2004419

   4-Fluoro-6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(2-methylpropyl)benzimidazol-2-amine

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: 423.49

Molecular Weight (Monoisotopic): 423.1329

AlogP: 5.60

#Rotatable Bonds: 4

Polar Surface Area: 61.14

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.31

CX LogP: 5.29

CX LogD: 5.26

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.41

Np Likeness Score: -1.65

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays