1-(4-fluorophenyl)-4-(4-(pyridin-2-yl)-1,4-diazepan-1-yl)butan-1-one

ID: ALA4533305

PubChem CID: 155547197

Max Phase: Preclinical

Molecular Formula: C20H24FN3O

Molecular Weight: 341.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCCN1CCCN(c2ccccn2)CC1)c1ccc(F)cc1

Standard InChI:  InChI=1S/C20H24FN3O/c21-18-9-7-17(8-10-18)19(25)5-3-12-23-13-4-14-24(16-15-23)20-6-1-2-11-22-20/h1-2,6-11H,3-5,12-16H2

Standard InChI Key:  YZWJNFUQGOYUQT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   26.4500   -2.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4488   -3.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1569   -4.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8666   -3.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8637   -2.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1551   -2.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7408   -4.1372    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.5699   -2.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2791   -2.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5668   -1.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9853   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6945   -2.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4007   -2.4841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.3399   -1.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9370   -1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0818   -2.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7449   -1.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8625   -2.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1544   -1.9353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.9714   -1.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3624   -2.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1787   -2.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5999   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1989   -1.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3838   -1.2485    0.0000 N   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  1  1  0
  2  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4533305

   ---

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: 341.43

Molecular Weight (Monoisotopic): 341.1903

AlogP: 3.40

#Rotatable Bonds: 6

Polar Surface Area: 36.44

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.17

CX LogP: 3.27

CX LogD: 2.43

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.75

Np Likeness Score: -2.09

References

1. Al-Ghanim L, Zhu XY, Asong G, Ablordeppey SY..  (2019)  SYA 013 analogs as moderately selective sigma-2 (σ2) ligands: Structure-affinity relationship studies.,  27  (12): [PMID:30737135] [10.1016/j.bmc.2019.01.035]

2. Onyameh EK,Bricker BA,Eyunni SVK,Voshavar C,Gonela UM,Ofori E,Jenkins A,Ablordeppey SY.  (2021)  A study of the structure-affinity relationship in SYA16263; is a D receptor interaction essential for inhibition of apormorphine-induced climbing behavior in mice?,  30  [PMID:33338898] [10.1016/j.bmc.2020.115943]

Source

Source(1):

• Scientific Literature