N-(2-(1,2-dimethylpiperidin-3-yl)-5-fluorothieno[2,3-b]pyridin-4-yl)benzo[d]thiazol-5-amine

ID: ALA4763647

PubChem CID: 149061686

Max Phase: Preclinical

Molecular Formula: C21H21FN4S2

Molecular Weight: 412.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1C(c2cc3c(Nc4ccc5scnc5c4)c(F)cnc3s2)CCCN1C

Standard InChI:  InChI=1S/C21H21FN4S2/c1-12-14(4-3-7-26(12)2)19-9-15-20(16(22)10-23-21(15)28-19)25-13-5-6-18-17(8-13)24-11-27-18/h5-6,8-12,14H,3-4,7H2,1-2H3,(H,23,25)

Standard InChI Key:  QLZBJJROQIBXRI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   33.1852  -16.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1840  -17.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8988  -17.5689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.8970  -15.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6124  -16.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6172  -17.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4046  -17.4022    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   35.8866  -16.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3969  -16.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8945  -15.0909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.1788  -14.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1797  -13.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4649  -13.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4713  -15.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7558  -14.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7523  -13.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9598  -13.6042    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.4735  -14.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9656  -14.9505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.7107  -16.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1262  -17.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9475  -17.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3597  -16.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9442  -16.0067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.1166  -16.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3550  -15.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7007  -15.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4707  -15.9163    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
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  8  9  2  0
  9  5  1  0
  4 10  1  0
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 11 12  2  0
 12 13  1  0
 13 16  2  0
 15 14  2  0
 14 11  1  0
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 17 18  1  0
 18 19  2  0
 19 15  1  0
 20 21  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  8 20  1  0
 24 26  1  0
 25 27  1  0
  1 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4763647

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 412.56

Molecular Weight (Monoisotopic): 412.1192

AlogP: 5.99

#Rotatable Bonds: 3

Polar Surface Area: 41.05

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.08

CX LogP: 4.84

CX LogD: 3.16

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.45

Np Likeness Score: -1.22

References

1. Sabnis RW..  (2020)  Novel Thienopyridines as RIPK2 Inhibitors for Treating Inflammatory Bowel Disease.,  11  (12.0): [PMID:33335655] [10.1021/acsmedchemlett.0c00591]

Source

Source(1):

• Scientific Literature