N-(2-(2,3,6,7-tetrahydro-1H-azepin-4-yl)thieno[2,3-b]pyridin-4-yl)benzo[d]thiazol-5-amine

ID: ALA4758737

PubChem CID: 147380397

Max Phase: Preclinical

Molecular Formula: C20H18N4S2

Molecular Weight: 378.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C1=C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)CCNCC1

Standard InChI:  InChI=1S/C20H18N4S2/c1-2-13(5-8-21-7-1)19-11-15-16(6-9-22-20(15)26-19)24-14-3-4-18-17(10-14)23-12-25-18/h2-4,6,9-12,21H,1,5,7-8H2,(H,22,24)

Standard InChI Key:  DKVZLFQFSZQJCN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   19.2328  -16.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2317  -17.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9455  -17.4600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9437  -15.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6583  -16.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6631  -17.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4496  -17.2936    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.9309  -16.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4418  -15.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9413  -14.9850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2265  -14.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2274  -13.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5135  -13.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5198  -14.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8052  -14.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8016  -13.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0101  -13.5001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.5245  -14.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0160  -14.8448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7517  -16.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1041  -15.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9077  -15.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1153  -17.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5570  -16.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9214  -17.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5608  -17.0141    0.0000 C   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
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 16  2  0
 15 14  2  0
 14 11  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 15  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 26  1  0
  8 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4758737

   ---

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: 378.53

Molecular Weight (Monoisotopic): 378.0973

AlogP: 5.42

#Rotatable Bonds: 3

Polar Surface Area: 49.84

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.97

CX LogP: 3.99

CX LogD: 1.51

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.50

Np Likeness Score: -1.21

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