NA

ID: ALA4569343

PubChem CID: 155560397

Max Phase: Preclinical

Molecular Formula: C33H45ClN4O2

Molecular Weight: 565.20

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@@H](CN1CCCC1=O)C(=O)NCCCCCCCNc1c2c(nc3cc(Cl)ccc13)C[C@H]1C=C(C)C[C@@H]2C1

Standard InChI:  InChI=1S/C33H45ClN4O2/c1-3-24(21-38-15-9-10-30(38)39)33(40)36-14-8-6-4-5-7-13-35-32-27-12-11-26(34)20-28(27)37-29-19-23-16-22(2)17-25(18-23)31(29)32/h11-12,16,20,23-25H,3-10,13-15,17-19,21H2,1-2H3,(H,35,37)(H,36,40)/t23-,24-,25+/m0/s1

Standard InChI Key:  GJARULZXVOTKRA-CCDWMCETSA-N

Molfile:  

 
     RDKit          2D

 42 46  0  0  0  0  0  0  0  0999 V2000
   39.0878   -7.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7996   -7.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7906   -6.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0738   -5.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3747   -7.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3678   -6.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6544   -5.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9431   -6.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9541   -7.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6681   -7.4947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.5162   -7.4716    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   37.6466   -5.0241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.3556   -4.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3478   -3.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0568   -3.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0490   -2.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7579   -2.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4747   -2.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1836   -2.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9003   -2.5172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.6092   -2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3217   -2.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6014   -1.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.3295   -3.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0462   -3.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0306   -2.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7474   -2.4902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.8446   -3.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6498   -3.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.0541   -2.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4981   -2.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6622   -1.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.3439   -6.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1399   -6.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4850   -5.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5046   -6.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1385   -4.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9300   -5.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5420   -7.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7883   -6.8344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.4709   -5.3004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   35.3521   -3.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  2 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  1  6
 24 25  1  0
 22 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
 31 32  2  0
  9 33  1  0
  8 34  1  0
 34 35  1  0
 33 36  1  0
 35 37  1  0
 36 38  1  0
 38 37  2  0
 34 39  1  0
 36 39  1  0
 36 40  1  1
 34 41  1  6
 37 42  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4569343

   ---

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: 565.20

Molecular Weight (Monoisotopic): 564.3231

AlogP: 7.01

#Rotatable Bonds: 13

Polar Surface Area: 74.33

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.96

CX LogP: 5.47

CX LogD: 4.83

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.20

Np Likeness Score: -0.41

References

1. Wang T, Liu XH, Guan J, Ge S, Wu MB, Lin JP, Yang LR..  (2019)  Advancement of multi-target drug discoveries and promising applications in the field of Alzheimer's disease.,  169  [PMID:30884327] [10.1016/j.ejmech.2019.02.076]

Source

Source(1):

• Scientific Literature