SID24402349

ID: ALA1444552

PubChem CID: 16023949

Max Phase: Preclinical

Molecular Formula: C25H33FN4O3

Molecular Weight: 456.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCCCC3)cnn2-c2cccc(F)c2)CC1

Standard InChI:  InChI=1S/C25H33FN4O3/c1-25(2,3)33-24(32)29-14-10-18(11-15-29)22-21(23(31)28-12-5-4-6-13-28)17-27-30(22)20-9-7-8-19(26)16-20/h7-9,16-18H,4-6,10-15H2,1-3H3

Standard InChI Key:  ZGXDDLSPDIYNFE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
    5.9219    0.4901    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6329   -3.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734   -0.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318   -2.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508   -1.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0183   -2.4698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7889   -4.6755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3295   -1.7050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6834   -2.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9383   -3.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8988   -2.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508   -1.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4534   -3.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7633   -3.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7272   -1.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2857   -2.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6363   -0.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653   -0.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9426   -1.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5010   -2.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6363    0.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449   -1.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6094   -4.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3040   -5.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653    0.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508    0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9450   -5.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6396   -6.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887   -0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4601   -6.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8041   -0.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8437    0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338   -1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0
  2 13  2  0
  3 22  1  0
  3 29  1  0
  4 22  2  0
  5  6  1  0
  5  9  1  0
  5 12  1  0
  6 14  2  0
  7 13  1  0
  7 23  1  0
  7 24  1  0
  8 19  1  0
  8 20  1  0
  8 22  1  0
  9 10  2  0
  9 11  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  0
 11 16  1  0
 12 17  2  0
 12 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  0
 18 25  2  0
 21 26  2  0
 23 27  1  0
 24 28  1  0
 25 26  1  0
 27 30  1  0
 28 30  1  0
 29 31  1  0
 29 32  1  0
 29 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1444552

   tert-butyl 4-[1-(3-fluorophenyl)-4-(piperidine-1-carbonyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 456.56

Molecular Weight (Monoisotopic): 456.2537

AlogP: 4.75

#Rotatable Bonds: 3

Polar Surface Area: 67.67

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.49

CX LogP: 3.58

CX LogD: 3.58

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.67

Np Likeness Score: -1.86

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays