N-((1H-Pyrrolo[2,3-b]pyridin-2-yl)methyl)-3-((6-(aminomethyl)pyrimidin-4-yl)oxy)benzamide hydrochloride

ID: ALA4550837

PubChem CID: 135186022

Max Phase: Preclinical

Molecular Formula: C20H19ClN6O2

Molecular Weight: 374.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cl.NCc1cc(Oc2cccc(C(=O)NCc3cc4cccnc4[nH]3)c2)ncn1

Standard InChI:  InChI=1S/C20H18N6O2.ClH/c21-10-15-9-18(25-12-24-15)28-17-5-1-3-14(8-17)20(27)23-11-16-7-13-4-2-6-22-19(13)26-16;/h1-9,12H,10-11,21H2,(H,22,26)(H,23,27);1H

Standard InChI Key:  MYCTYIODBRWNFM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
   29.9063   -7.2777    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   23.8632   -8.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8580   -7.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5548   -7.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5494   -6.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8475   -6.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1216   -6.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1270   -7.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2754   -6.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2702   -5.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5392   -4.7832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5338   -3.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2597   -3.5256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9617   -3.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9670   -4.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6876   -3.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6824   -2.7006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1372   -8.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5651   -8.8920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5705   -9.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3016  -10.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3942  -10.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1820  -11.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6146  -10.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4305  -10.3893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8431  -11.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4395  -11.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6236  -11.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0570   -9.7860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  3  8  2  0
  5  9  1  0
  9 10  1  0
 11 10  2  0
 12 11  1  0
 12 13  2  0
 14 13  1  0
 15 14  2  0
 10 15  1  0
 14 16  1  0
 16 17  1  0
  2 18  2  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 22 21  2  0
 23 22  1  0
 24 23  1  0
 24 25  2  0
 26 25  1  0
 27 26  2  0
 28 27  1  0
 23 28  2  0
 24 29  1  0
 29 21  1  0
M  END

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: 374.40

Molecular Weight (Monoisotopic): 374.1491

AlogP: 2.53

#Rotatable Bonds: 6

Polar Surface Area: 118.81

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.07

CX LogP: 1.32

CX LogD: 0.57

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.48

Np Likeness Score: -1.41

References

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

Source

Source(1):

• Patent Bioactivity Data