N-((3-chlorophenyl)(4-((4-(7-chloroquinolin-4-yl)piperazin-1-yl)methyl)phenyl)methyl)-7-chloro-4-aminoquinoline

ID: ALA4536029

PubChem CID: 155548328

Max Phase: Preclinical

Molecular Formula: C36H30Cl3N5

Molecular Weight: 639.03

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Clc1cccc(C(Nc2ccnc3cc(Cl)ccc23)c2ccc(CN3CCN(c4ccnc5cc(Cl)ccc45)CC3)cc2)c1

Standard InChI:  InChI=1S/C36H30Cl3N5/c37-27-3-1-2-26(20-27)36(42-32-12-14-40-33-21-28(38)8-10-30(32)33)25-6-4-24(5-7-25)23-43-16-18-44(19-17-43)35-13-15-41-34-22-29(39)9-11-31(34)35/h1-15,20-22,36H,16-19,23H2,(H,40,42)

Standard InChI Key:  STDUVIFSNJMFAQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 44 50  0  0  0  0  0  0  0  0999 V2000
   18.1161   -8.8933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4111   -8.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7020   -8.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7020   -9.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4111  -10.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4111  -10.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1161  -11.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8252  -10.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8252  -10.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1161   -9.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9971  -10.1191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5342  -11.3449    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.2880   -9.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5789  -10.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5789  -10.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8739  -11.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1648  -10.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1648  -10.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8739   -9.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4557  -11.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7466  -10.9363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0417  -11.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3326  -10.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3326  -10.1191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0417   -9.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7466  -10.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2095   -8.8933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9185   -8.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6276   -8.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6276   -9.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9185  -10.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9185  -10.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2095  -11.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5004  -10.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5004  -10.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2095   -9.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7954  -11.3449    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.2880   -8.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5789   -8.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5789   -7.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2880   -7.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9971   -7.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9971   -8.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8739   -7.2589    0.0000 Cl  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  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  1 10  1  0
  5 10  1  0
  4 11  1  0
  8 12  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 27 36  1  0
 31 36  1  0
 34 37  1  0
 24 30  1  0
 20 21  1  0
 17 20  1  0
 13 14  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 38 43  2  0
 40 44  1  0
 13 38  1  0
 11 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4536029

   ---

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: 639.03

Molecular Weight (Monoisotopic): 637.1567

AlogP: 9.27

#Rotatable Bonds: 7

Polar Surface Area: 44.29

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.05

CX LogP: 8.76

CX LogD: 7.81

Aromatic Rings: 6

Heavy Atoms: 44

QED Weighted: 0.19

Np Likeness Score: -1.23

References

1. Peterková L, Kmoníčková E, Ruml T, Rimpelová S..  (2020)  Sarco/Endoplasmic Reticulum Calcium ATPase Inhibitors: Beyond Anticancer Perspective.,  63  (5): [PMID:32030976] [10.1021/acs.jmedchem.9b01509]

Source

Source(1):

• Scientific Literature