SID24384492

ID: ALA2145418

PubChem CID: 16008308

Max Phase: Preclinical

Molecular Formula: C24H30ClN5O2

Molecular Weight: 455.99

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCCNC(=O)C1CCN(c2cc(C)nc3c(-c4ccc(Cl)cc4)c(C)nn23)CC1

Standard InChI:  InChI=1S/C24H30ClN5O2/c1-16-15-21(29-12-9-19(10-13-29)24(31)26-11-4-14-32-3)30-23(27-16)22(17(2)28-30)18-5-7-20(25)8-6-18/h5-8,15,19H,4,9-14H2,1-3H3,(H,26,31)

Standard InChI Key:  MELKNEAFOMKNFC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   -0.6710   -4.1170    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580    3.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710    5.6670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460   -0.3290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7330   -0.1040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960   -1.4540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960    0.7960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    3.4210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460   -1.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7330   -1.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960    0.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960   -0.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4710   -2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7460   -0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7460   -1.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460   -2.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7250   -2.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7380    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460   -0.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960    2.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7380    1.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460    1.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3960   -1.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750   -3.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580   -2.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330   -3.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000    3.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630    4.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210    4.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210    5.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710    6.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0
  2 28  2  0
  3 31  1  0
  3 32  1  0
  4  5  1  0
  4  9  1  0
  4 11  1  0
  5 12  2  0
  6  9  1  0
  6 15  2  0
  7 11  1  0
  7 18  1  0
  7 19  1  0
  8 28  1  0
  8 29  1  0
  9 10  2  0
 10 12  1  0
 10 13  1  0
 11 14  2  0
 12 20  1  0
 13 16  2  0
 13 17  1  0
 14 15  1  0
 15 24  1  0
 16 25  1  0
 17 26  2  0
 18 22  1  0
 19 23  1  0
 21 22  1  0
 21 23  1  0
 21 28  1  0
 25 27  2  0
 26 27  1  0
 29 30  1  0
 30 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2145418

   1-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide

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: 455.99

Molecular Weight (Monoisotopic): 455.2088

AlogP: 4.04

#Rotatable Bonds: 7

Polar Surface Area: 71.76

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.44

CX LogP: 2.87

CX LogD: 2.87

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.54

Np Likeness Score: -1.80

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays