azepan-1-yl(3-benzyl-1H-pyrazol-5-yl)methanone

ID: ALA5274275

Max Phase: Preclinical

Molecular Formula: C17H21N3O

Molecular Weight: 283.38

Names and Identifiers

Canonical SMILES:  O=C(c1cc(Cc2ccccc2)n[nH]1)N1CCCCCC1

Standard InChI:  InChI=1S/C17H21N3O/c21-17(20-10-6-1-2-7-11-20)16-13-15(18-19-16)12-14-8-4-3-5-9-14/h3-5,8-9,13H,1-2,6-7,10-12H2,(H,18,19)

Standard InChI Key:  RFTRRLDYWPCAJZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.9859    0.1351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5734    0.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859    1.5640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484    0.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358    0.1350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712    0.3066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575    1.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962    1.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2724    1.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873    1.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873    0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6977   -0.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4144    0.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4144    1.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6995    1.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5921   -0.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9146   -1.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7115   -1.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4144   -1.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4144   -0.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938    0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  2  0
  4  2  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  8  4  2  0
  8  7  1  0
  9  7  1  0
 10  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  2  0
 14 13  1  0
 10 15  1  0
 15 14  2  0
 16  1  1  0
 16 17  1  0
 17 18  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
  1 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5274275

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 283.38

Molecular Weight (Monoisotopic): 283.1685

AlogP: 3.02

#Rotatable Bonds: 3

Polar Surface Area: 48.99

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.42

CX Basic pKa: 2.15

CX LogP: 2.76

CX LogD: 2.76

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.94

Np Likeness Score: -1.31

References

1. Jo M, Koizumi K, Suzuki M, Kanayama D, Watanabe Y, Gouda H, Mori H, Mizuguchi M, Obita T, Nabeshima Y, Toyooka N, Okada T..  (2023)  Design, synthesis, structure-activity relationship studies, and evaluation of novel GLS1 inhibitors.,  87  [PMID:37011768] [10.1016/j.bmcl.2023.129266]

Source

Source(1):

• Scientific Literature