SID103904379

ID: ALA2000801

PubChem CID: 49830386

Max Phase: Preclinical

Molecular Formula: C21H13F4N3OS

Molecular Weight: 431.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(-c2cccc3sncc23)cc1)Nc1ccc(F)c(C(F)(F)F)c1

Standard InChI:  InChI=1S/C21H13F4N3OS/c22-18-9-8-14(10-17(18)21(23,24)25)28-20(29)27-13-6-4-12(5-7-13)15-2-1-3-19-16(15)11-26-30-19/h1-11H,(H2,27,28,29)

Standard InChI Key:  JCZBWICLNFNCMR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.1387   -1.3654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    7.9646    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6062    7.1396    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9562    7.1396    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.3146    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.6646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.4271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    7.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  1 13  1  0
  2 14  1  0
  3 14  1  0
  4 14  1  0
  5 16  1  0
  6 28  2  0
  7 17  1  0
  7 28  1  0
  8 19  2  0
  9 26  1  0
  9 28  1  0
 10 11  1  0
 10 13  2  0
 10 19  1  0
 11 15  1  0
 11 20  2  0
 12 14  1  0
 12 16  1  0
 12 18  2  0
 13 21  1  0
 15 24  2  0
 15 25  1  0
 16 22  2  0
 17 18  1  0
 17 23  2  0
 20 27  1  0
 21 27  2  0
 22 23  1  0
 24 29  1  0
 25 30  2  0
 26 29  2  0
 26 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2000801

   1-[4-(1,2-Benzothiazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]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: 431.41

Molecular Weight (Monoisotopic): 431.0715

AlogP: 6.77

#Rotatable Bonds: 3

Polar Surface Area: 54.02

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.51

CX Basic pKa: 1.25

CX LogP: 5.85

CX LogD: 5.85

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.35

Np Likeness Score: -1.57

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays