NA

ID: ALA4878434

PubChem CID: 164628317

Max Phase: Preclinical

Molecular Formula: C35H44Cl3N5O

Molecular Weight: 584.21

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCNC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c3C(C1)C2.Cl.Cl

Standard InChI:  InChI=1S/C35H42ClN5O.2ClH/c1-22-15-23-17-24(16-22)33-32(18-23)41-31-20-26(36)11-12-28(31)34(33)38-13-7-3-2-4-8-14-39-35(42)29(37)19-25-21-40-30-10-6-5-9-27(25)30;;/h5-6,9-12,15,20-21,23-24,29,40H,2-4,7-8,13-14,16-19,37H2,1H3,(H,38,41)(H,39,42);2*1H/t23?,24?,29-;;/m0../s1

Standard InChI Key:  LHQXPUBCLBHTOQ-NLLOFFCTSA-N

Molfile:  

     RDKit          2D

 44 47  0  0  0  0  0  0  0  0999 V2000
   20.2193  -17.9658    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3200  -20.4960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8145  -19.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3458  -19.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7438  -17.6684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9271  -17.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5448  -18.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4929  -17.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7281  -18.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5478  -20.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5662  -19.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8702  -18.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1552  -19.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1407  -20.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8374  -20.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9790  -19.1129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1710  -12.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7624  -13.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6374  -12.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0171  -12.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1668  -11.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8755  -12.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4737  -13.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9242  -13.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7233  -12.4293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1761  -13.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7742  -13.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2253  -14.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0782  -14.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4779  -13.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0245  -13.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2945  -13.8048    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   20.5418  -14.6566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6332  -11.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8767  -10.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2789  -10.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7252  -14.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3428  -15.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5262  -15.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1438  -16.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3272  -16.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9448  -16.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1282  -16.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9617  -18.0896    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 20 17  1  0
 10  2  1  0
  2  3  1  0
  3  4  2  0
  4 11  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  7  9  1  0
  9  4  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  7 16  1  1
 17 18  1  0
 18 19  1  0
 19 23  1  0
 17 21  1  0
 22 23  2  0
 23 24  1  0
 24 27  2  0
 26 25  2  0
 25 22  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 30 32  1  0
 24 33  1  0
 19 34  1  0
 34 35  1  0
 21 35  2  0
 35 36  1  0
 33 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43  5  1  0
 22 20  1  0
M  END

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: 584.21

Molecular Weight (Monoisotopic): 583.3078

AlogP: 7.41

#Rotatable Bonds: 12

Polar Surface Area: 95.83

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.26

CX LogP: 6.30

CX LogD: 5.00

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.10

Np Likeness Score: -0.08

References

1. Mezeiova E, Hrabinova M, Hepnarova V, Jun D, Janockova J, Muckova L, Prchal L, Kristofikova Z, Kucera T, Gorecki L, Chalupova K, Kunes J, Hroudova J, Soukup O, Korabecny J..  (2021)  Huprine Y - Tryptophan heterodimers with potential implication to Alzheimer's disease treatment.,  43  [PMID:33984470] [10.1016/j.bmcl.2021.128100]

Source

Source(1):

• Scientific Literature