N1,N10-Bis(4-((4,5-dihydroisoxazol-3-yl)oxy)but-2-yn-1-yl)-N1,N1,N10,N10-tetramethyldecane-1,10-diaminium bromide

ID: ALA4571387

PubChem CID: 155562520

Max Phase: Preclinical

Molecular Formula: C28H48Br2N4O4

Molecular Weight: 504.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[N+](C)(CC#CCOC1=NOCC1)CCCCCCCCCC[N+](C)(C)CC#CCOC1=NOCC1.[Br-].[Br-]

Standard InChI:  InChI=1S/C28H48N4O4.2BrH/c1-31(2,21-13-15-23-33-27-17-25-35-29-27)19-11-9-7-5-6-8-10-12-20-32(3,4)22-14-16-24-34-28-18-26-36-30-28;;/h5-12,17-26H2,1-4H3;2*1H/q+2;;/p-2

Standard InChI Key:  KKWMJTBCZCDULU-UHFFFAOYSA-L

Molfile:  

     RDKit          2D

 38 37  0  0  0  0  0  0  0  0999 V2000
   30.8600  -10.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5759  -11.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2876  -10.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0035  -11.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7151  -10.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4310  -11.0588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.4310  -11.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1510  -10.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8627  -11.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5745  -11.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2903  -11.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0020  -11.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.7179  -11.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4723  -11.5463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.0253  -12.1627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.6128  -12.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8027  -12.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1469  -11.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2904  -11.8887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5746  -12.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8588  -11.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1471  -11.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4312  -11.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7194  -11.4762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7194  -12.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3849  -12.7859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1319  -13.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3069  -13.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0499  -12.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0022  -12.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2904  -11.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0022  -10.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2833  -12.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7173  -11.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4311  -10.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1463  -11.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5237  -13.2642    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   28.2470  -14.3270    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 13 17  1  0
  6 18  1  0
 19 20  1  0
 20 21  1  0
 21 22  3  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 25 29  1  0
 19 30  1  0
 19 31  1  0
 31 32  1  0
 19 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36  1  1  0
M  CHG  4   6   1  19   1  37  -1  38  -1
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: 504.72

Molecular Weight (Monoisotopic): 504.3665

AlogP: 3.77

#Rotatable Bonds: 15

Polar Surface Area: 61.64

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.05

CX LogP: -3.84

CX LogD: -3.84

Aromatic Rings: ┄

Heavy Atoms: 36

QED Weighted: 0.19

Np Likeness Score: 0.07

References

1. Agnetta L, Bermudez M, Riefolo F, Matera C, Claro E, Messerer R, Littmann T, Wolber G, Holzgrabe U, Decker M..  (2019)  Fluorination of Photoswitchable Muscarinic Agonists Tunes Receptor Pharmacology and Photochromic Properties.,  62  (6): [PMID:30827105] [10.1021/acs.jmedchem.8b01822]

Source

Source(1):

• Scientific Literature