3-((7-(Aminomethyl)imidazo[1,2-a]pyrimidin-5-yl)amino)-N-phenylbenzamide

ID: ALA4546958

PubChem CID: 134330602

Max Phase: Preclinical

Molecular Formula: C20H18N6O

Molecular Weight: 358.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCc1cc(Nc2cccc(C(=O)Nc3ccccc3)c2)n2ccnc2n1

Standard InChI:  InChI=1S/C20H18N6O/c21-13-17-12-18(26-10-9-22-20(26)25-17)23-16-8-4-5-14(11-16)19(27)24-15-6-2-1-3-7-15/h1-12,23H,13,21H2,(H,24,27)

Standard InChI Key:  MIXNDBUHXTXJSA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   13.1056   -5.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3961   -5.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3974   -6.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1076   -7.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8130   -5.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8170   -6.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2227   -5.8641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5136   -5.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5085   -4.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9292   -5.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6353   -5.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3414   -5.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3395   -4.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6256   -4.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9225   -4.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6879   -5.4683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6871   -4.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3927   -4.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3922   -3.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6836   -3.0193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0997   -3.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8077   -3.4272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9779   -4.2481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9749   -3.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2027   -3.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7284   -3.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2076   -4.5016    0.0000 C   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  6  1  0
  5  1  1  0
  5  6  2  0
  5  8  1  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  2 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 24  1  0
 23 17  1  0
 19 21  1  0
 21 22  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4546958

   ---

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: 358.41

Molecular Weight (Monoisotopic): 358.1542

AlogP: 3.18

#Rotatable Bonds: 5

Polar Surface Area: 97.34

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.19

CX LogP: 1.64

CX LogD: 0.79

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.51

Np Likeness Score: -1.78

References

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

Source

Source(1):

• Patent Bioactivity Data