N-(2-(7-oxa-1-azaspiro[4.4]non-3-en-4-yl)thieno[2,3-b]pyridin-4-yl)benzo[d]thiazol-5-amine

ID: ALA4758780

PubChem CID: 147112441

Max Phase: Preclinical

Molecular Formula: C21H18N4OS2

Molecular Weight: 406.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C1=C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)C2(CCOC2)NC1

Standard InChI:  InChI=1S/C21H18N4OS2/c1-2-18-17(23-12-27-18)9-13(1)25-16-4-6-22-20-14(16)10-19(28-20)15-3-7-24-21(15)5-8-26-11-21/h1-4,6,9-10,12,24H,5,7-8,11H2,(H,22,25)

Standard InChI Key:  BMTPENZMBSHGLM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 28 33  0  0  0  0  0  0  0  0999 V2000
   21.6429   -5.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0512   -4.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4958   -3.8701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7440   -4.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8350   -5.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6385   -5.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6374   -6.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3523   -6.7120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3506   -5.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0661   -5.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0709   -6.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8585   -6.5454    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.3405   -5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8506   -5.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3481   -4.2337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6323   -3.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6332   -2.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9182   -2.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9246   -4.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2090   -3.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2054   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4129   -2.7466    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9265   -3.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4186   -4.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1655   -5.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6520   -6.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4352   -6.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4304   -5.4506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8 11  2  0
 10  9  2  0
  9  6  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
  9 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 21  2  0
 20 19  2  0
 19 16  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 13 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28  1  1  0
  1 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4758780

   ---

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: 406.54

Molecular Weight (Monoisotopic): 406.0922

AlogP: 4.80

#Rotatable Bonds: 3

Polar Surface Area: 59.07

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.26

CX LogP: 3.24

CX LogD: 1.40

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.51

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