5-(2-(Aminomethyl)benzo[b]thiophen-6-yl)-N-phenylpicolinamide

ID: ALA4525480

PubChem CID: 134340380

Max Phase: Preclinical

Molecular Formula: C21H17N3OS

Molecular Weight: 359.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCc1cc2ccc(-c3ccc(C(=O)Nc4ccccc4)nc3)cc2s1

Standard InChI:  InChI=1S/C21H17N3OS/c22-12-18-10-15-7-6-14(11-20(15)26-18)16-8-9-19(23-13-16)21(25)24-17-4-2-1-3-5-17/h1-11,13H,12,22H2,(H,24,25)

Standard InChI Key:  OMIKJKNVZDVCKS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   23.2504   -9.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6671   -9.9423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4254   -9.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9547   -9.8881    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.1546   -9.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4379  -10.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7214   -9.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7214   -8.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4379   -8.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1546   -8.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9547   -8.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0062  -10.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2973   -9.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5826  -10.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5809  -10.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2998  -11.2830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0114  -10.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8665  -11.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1543  -10.8636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8589  -12.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4366  -11.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7290  -10.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0117  -11.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0047  -12.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7209  -12.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4351  -12.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
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  8  7  1  0
  9  8  2  0
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  3 11  2  0
  7 12  1  0
 12 13  2  0
 13 14  1  0
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 15 16  1  0
 16 17  2  0
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 15 18  1  0
 18 19  1  0
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 19 21  1  0
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 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4525480

   ---

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: 359.45

Molecular Weight (Monoisotopic): 359.1092

AlogP: 4.67

#Rotatable Bonds: 4

Polar Surface Area: 68.01

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.57

CX LogP: 4.01

CX LogD: 2.82

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.56

Np Likeness Score: -1.37

References

1.  (2018)  Lysyl oxidase-like 2 inhibitors and uses thereof, 

Source

Source(1):

• Patent Bioactivity Data