N-((3-Methoxy-2'-methyl-2,4'-bipyridin-5-yl)methyl)-9H-carbazole-2-carboxamide

ID: ALA4215124

PubChem CID: 145973007

Max Phase: Preclinical

Molecular Formula: C26H22N4O2

Molecular Weight: 422.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(CNC(=O)c2ccc3c(c2)[nH]c2ccccc23)cnc1-c1ccnc(C)c1

Standard InChI:  InChI=1S/C26H22N4O2/c1-16-11-18(9-10-27-16)25-24(32-2)12-17(14-28-25)15-29-26(31)19-7-8-21-20-5-3-4-6-22(20)30-23(21)13-19/h3-14,30H,15H2,1-2H3,(H,29,31)

Standard InChI Key:  BLLKBDFOLOWWEK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
   17.6920   -8.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6909   -9.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3989  -10.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1086   -9.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1057   -8.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3971   -8.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9842   -8.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9828  -10.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2771   -9.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5695  -10.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5684  -10.9159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2808  -11.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9854  -10.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8623   -9.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8119   -8.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5212   -8.8646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2273   -8.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9366   -8.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2242   -7.6361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9365   -9.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6450  -10.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6374   -8.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3464   -8.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3518   -9.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1256   -8.5896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6127   -9.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1350   -9.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4722  -10.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2870  -10.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7633  -10.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4234   -9.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2766   -8.8738    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  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  2  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 10 14  1  0
  5 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  2  0
 20 21  1  0
 21 24  2  0
 23 22  2  0
 22 18  1  0
 23 24  1  0
 24 27  1  0
 26 25  1  0
 25 23  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
  7 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4215124

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 422.49

Molecular Weight (Monoisotopic): 422.1743

AlogP: 5.03

#Rotatable Bonds: 5

Polar Surface Area: 79.90

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.84

CX Basic pKa: 4.64

CX LogP: 3.46

CX LogD: 3.46

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.42

Np Likeness Score: -0.74

References

1. Ma H, Chen Q, Zhu F, Zheng J, Li J, Zhang H, Chen S, Xing H, Luo L, Zheng LT, He S, Zhang X..  (2018)  Discovery and characterization of a potent Wnt and hedgehog signaling pathways dual inhibitor.,  149  [PMID:29499483] [10.1016/j.ejmech.2018.02.034]

Source

Source(1):

• Scientific Literature