N-(7-phenylquinolin-4-yl)benzo[d]thiazol-5-amine

ID: ALA4876135

PubChem CID: 164628229

Max Phase: Preclinical

Molecular Formula: C22H15N3S

Molecular Weight: 353.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(-c2ccc3c(Nc4ccc5scnc5c4)ccnc3c2)cc1

Standard InChI:  InChI=1S/C22H15N3S/c1-2-4-15(5-3-1)16-6-8-18-19(10-11-23-20(18)12-16)25-17-7-9-22-21(13-17)24-14-26-22/h1-14H,(H,23,25)

Standard InChI Key:  XNKMNBXGVDBVPN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   33.9781   -6.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9769   -7.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6850   -8.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3946   -7.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3918   -6.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6832   -6.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6779   -5.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3860   -5.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3839   -4.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9712   -5.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9657   -4.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6738   -4.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6678   -3.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9544   -2.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2455   -3.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2550   -4.0656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.3726   -2.8199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.0832   -3.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0875   -4.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7974   -4.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7841   -2.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4945   -3.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5018   -4.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2820   -4.2736    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   38.7569   -3.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2702   -2.9502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  8  9  1  0
  9 12  2  0
 11 10  2  0
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  6  7  1  0
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 22 21  2  0
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 25 26  2  0
 26 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4876135

   ---

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: 353.45

Molecular Weight (Monoisotopic): 353.0987

AlogP: 6.26

#Rotatable Bonds: 3

Polar Surface Area: 37.81

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.12

CX LogP: 5.36

CX LogD: 5.18

Aromatic Rings: 5

Heavy Atoms: 26

QED Weighted: 0.42

Np Likeness Score: -1.27

References

1. Xia B, Franklin GJ, Lu X, Bedard KL, Grady LC, Summerfield JD, Shi EX, King BW, Lind KE, Chiu C, Watts E, Bodmer V, Bai X, Marcaurelle LA..  (2021)  DNA-Encoded Library Hit Confirmation: Bridging the Gap Between On-DNA and Off-DNA Chemistry.,  12  (7.0): [PMID:34267887] [10.1021/acsmedchemlett.1c00156]

Source

Source(1):

• Scientific Literature