SID24798958

ID: ALA1601178

PubChem CID: 16190629

Max Phase: Preclinical

Molecular Formula: C25H35N5O2

Molecular Weight: 437.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(CNC(=O)CCC2CCCN(c3cc(C)nc(N4CCCC4)n3)C2)c1

Standard InChI:  InChI=1S/C25H35N5O2/c1-19-15-23(28-25(27-19)29-12-3-4-13-29)30-14-6-8-20(18-30)10-11-24(31)26-17-21-7-5-9-22(16-21)32-2/h5,7,9,15-16,20H,3-4,6,8,10-14,17-18H2,1-2H3,(H,26,31)

Standard InChI Key:  OODPIASNBQPUTF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    5.1277   -3.7470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8409   -2.9220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7314   -4.1595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4459   -2.9220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1604   -1.6845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8748   -2.9220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5554   -4.1595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4459   -3.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1604   -2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1604   -4.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8748   -3.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0170   -3.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025   -4.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7314   -4.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8278   -1.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4929   -1.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025   -4.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0170   -5.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5729   -0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7479   -0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880   -3.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5893   -4.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265   -4.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9843   -4.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8409   -3.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4133   -4.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6988   -3.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699   -3.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9843   -4.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4133   -4.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6988   -5.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422   -4.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0
  1 32  1  0
  2 25  2  0
  3  8  1  0
  3 12  1  0
  3 14  1  0
  4  8  1  0
  4  9  2  0
  5  9  1  0
  5 15  1  0
  5 16  1  0
  6  9  1  0
  6 11  2  0
  7 25  1  0
  7 28  1  0
  8 10  2  0
 10 11  1  0
 11 22  1  0
 12 13  1  0
 13 17  1  0
 13 21  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 18  1  0
 19 20  1  0
 21 23  1  0
 23 25  1  0
 24 27  2  0
 24 28  1  0
 24 29  1  0
 26 27  1  0
 26 30  2  0
 29 31  2  0
 30 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1601178

   N-(3-methoxybenzyl)-3-[1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]propanamide

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: 437.59

Molecular Weight (Monoisotopic): 437.2791

AlogP: 3.71

#Rotatable Bonds: 8

Polar Surface Area: 70.59

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.65

CX LogP: 3.84

CX LogD: 3.41

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.68

Np Likeness Score: -1.61

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays