SID852503

ID: ALA1604912

PubChem CID: 655128

Max Phase: Preclinical

Molecular Formula: C25H28N4O3S

Molecular Weight: 464.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn(-c2ccccc2)c2sc(C(=O)N(Cc3ccco3)C(C)C(=O)NC(C)(C)C)cc12

Standard InChI:  InChI=1S/C25H28N4O3S/c1-16-20-14-21(33-24(20)29(27-16)18-10-7-6-8-11-18)23(31)28(15-19-12-9-13-32-19)17(2)22(30)26-25(3,4)5/h6-14,17H,15H2,1-5H3,(H,26,30)

Standard InChI Key:  JVQJAESWJNHISG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.3850   -1.5113    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024   -1.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639    1.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5120   -1.4344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7440   -2.2959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8303   -3.1164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9169   -0.6094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2265   -0.1969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9371   -2.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246   -2.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6314   -1.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0766   -3.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176   -2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9169   -1.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3571   -1.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024   -0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6314   -0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9051   -4.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1856   -0.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1418   -1.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5120   -0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6314    0.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7987   -0.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7549   -1.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024    0.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5833   -0.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9410   -0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2988    1.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    1.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0439    1.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6555   -1.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3535    0.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285   -1.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  1 11  1  0
  2 14  2  0
  3 22  1  0
  3 29  1  0
  4 21  2  0
  5  6  1  0
  5  9  1  0
  5 15  1  0
  6 12  2  0
  7 14  1  0
  7 16  1  0
  7 17  1  0
  8 21  1  0
  8 27  1  0
  9 10  2  0
 10 12  1  0
 10 13  1  0
 11 13  2  0
 11 14  1  0
 12 18  1  0
 15 19  2  0
 15 20  1  0
 16 21  1  0
 16 25  1  0
 17 22  1  0
 19 23  1  0
 20 24  2  0
 22 28  2  0
 23 26  2  0
 24 26  1  0
 27 31  1  0
 27 32  1  0
 27 33  1  0
 28 30  1  0
 29 30  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604912

   N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-(furan-2-ylmethyl)-3-methyl-1-phenylthieno[2,3-c]pyrazole-5-carboxamide

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: 464.59

Molecular Weight (Monoisotopic): 464.1882

AlogP: 4.93

#Rotatable Bonds: 6

Polar Surface Area: 80.37

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.18

CX LogP: 4.08

CX LogD: 4.08

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.44

Np Likeness Score: -2.02

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays