SID24267360

ID: ALA1604951

PubChem CID: 15987709

Max Phase: Preclinical

Molecular Formula: C29H28ClN3O4

Molecular Weight: 518.01

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Nc2c3c(nc4ccc(NC(=O)c5cc(Cl)ccc5OC)cc24)CCCC3)cc1OC

Standard InChI:  InChI=1S/C29H28ClN3O4/c1-35-25-12-8-17(30)14-22(25)29(34)32-18-9-11-24-21(15-18)28(20-6-4-5-7-23(20)33-24)31-19-10-13-26(36-2)27(16-19)37-3/h8-16H,4-7H2,1-3H3,(H,31,33)(H,32,34)

Standard InChI Key:  UWOISKIAQMNKSU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
    9.8349   -4.6489    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9770   -5.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336   -0.9364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9770   -2.9989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2625   -1.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046   -5.8864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046   -3.4114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2625   -4.2364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1191   -4.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046   -4.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6901   -4.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1191   -5.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6901   -5.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336   -4.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480   -4.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336   -5.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757   -4.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1191   -2.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480   -5.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757   -5.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9770   -4.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6914   -4.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612   -4.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1191   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612   -5.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336   -1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6914   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480   -2.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4059   -4.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1204   -4.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4059   -2.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1204   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480   -0.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9770   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2625   -0.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0
  2 21  2  0
  3 26  1  0
  3 35  1  0
  4 28  1  0
  4 36  1  0
  5 29  1  0
  5 37  1  0
  6 12  1  0
  6 13  2  0
  7 10  1  0
  7 18  1  0
  8 15  1  0
  8 21  1  0
  9 10  1  0
  9 12  2  0
  9 14  1  0
 10 11  2  0
 11 13  1  0
 11 17  1  0
 12 16  1  0
 13 20  1  0
 14 15  2  0
 15 19  1  0
 16 19  2  0
 17 23  1  0
 18 24  1  0
 18 27  2  0
 20 25  1  0
 21 22  1  0
 22 28  2  0
 22 31  1  0
 23 25  1  0
 24 26  2  0
 26 29  1  0
 27 30  1  0
 28 33  1  0
 29 30  2  0
 31 32  2  0
 32 34  1  0
 33 34  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604951

   5-chloro-N-{9-[(3,4-dimethoxyphenyl)amino]-5,6,7,8-tetrahydroacridin-2-yl}-2-methoxybenzamide

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: 518.01

Molecular Weight (Monoisotopic): 517.1768

AlogP: 6.79

#Rotatable Bonds: 7

Polar Surface Area: 81.71

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.05

CX LogP: 6.12

CX LogD: 5.41

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.28

Np Likeness Score: -1.23

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays