SID47201072

ID: ALA1604752

PubChem CID: 23724218

Max Phase: Preclinical

Molecular Formula: C24H29N3O4

Molecular Weight: 423.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)CNC(=O)CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1

Standard InChI:  InChI=1S/C24H29N3O4/c1-31-23(30)18-25-21(28)12-13-22(29)26-14-16-27(17-15-26)24(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,24H,12-18H2,1H3,(H,25,28)

Standard InChI Key:  QGSCZMXMLQXQRC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
   -0.5648   -2.6106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7082   -0.5481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5661   -1.3731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8516   -2.6106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5786   -0.5481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1497   -1.3731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4227   -1.7856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931   -0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931    0.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076   -0.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5786   -1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641   -0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641   -1.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1497   -0.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5786    1.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7220   -0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    1.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076   -1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5648   -1.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5786    1.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4365   -0.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    1.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7220   -1.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793   -1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931    2.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4365   -1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9937   -1.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7082   -1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1371   -1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8516   -1.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2806   -1.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0
  2 28  2  0
  3 30  1  0
  3 31  1  0
  4 30  2  0
  5  8  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  6 19  1  0
  7 28  1  0
  7 29  1  0
  8  9  1  0
  8 10  1  0
  9 15  2  0
  9 17  1  0
 10 16  2  0
 10 18  1  0
 11 13  1  0
 12 14  1  0
 15 20  1  0
 16 21  1  0
 17 22  2  0
 18 23  2  0
 19 24  1  0
 20 25  2  0
 21 26  2  0
 22 25  1  0
 23 26  1  0
 24 27  1  0
 27 28  1  0
 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604752

   Methyl 2-[[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutanoyl]amino]acetate

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: 423.51

Molecular Weight (Monoisotopic): 423.2158

AlogP: 1.99

#Rotatable Bonds: 8

Polar Surface Area: 78.95

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.54

CX Basic pKa: 7.30

CX LogP: 1.64

CX LogD: 1.39

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.66

Np Likeness Score: -1.11

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays