SID49720985

ID: ALA1604538

Cas Number: 1135283-04-3

PubChem CID: 24791539

Max Phase: Preclinical

Molecular Formula: C24H29N5O

Molecular Weight: 403.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCCc1ccccc1)Nc1ccnn1C1CCN(Cc2ccccn2)CC1

Standard InChI:  InChI=1S/C24H29N5O/c30-24(11-6-9-20-7-2-1-3-8-20)27-23-12-16-26-29(23)22-13-17-28(18-14-22)19-21-10-4-5-15-25-21/h1-5,7-8,10,12,15-16,22H,6,9,11,13-14,17-19H2,(H,27,30)

Standard InChI Key:  RYKRMYDCEBNADS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.6678   -5.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4851   -4.0814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9331   -4.6945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706   -1.6605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9533   -4.0045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429    0.2084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136   -3.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388   -4.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1526   -5.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267   -2.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290   -3.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3456   -5.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7552   -1.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575   -2.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6678   -4.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7990   -0.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0144   -0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3822   -4.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013   -1.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0967   -4.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583    0.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833   -0.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5548   -0.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5256   -4.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112   -4.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2401   -4.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5256   -5.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9546   -4.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2401   -5.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9546   -5.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0
  2  3  1  0
  2  7  1  0
  2  8  1  0
  3 12  2  0
  4 13  1  0
  4 14  1  0
  4 16  1  0
  5  8  1  0
  5 15  1  0
  6 17  1  0
  6 21  2  0
  7 10  1  0
  7 11  1  0
  8  9  2  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 15 18  1  0
 16 17  1  0
 17 19  2  0
 18 20  1  0
 19 22  1  0
 20 25  1  0
 21 23  1  0
 22 23  2  0
 24 25  1  0
 24 26  2  0
 24 27  1  0
 26 28  1  0
 27 29  2  0
 28 30  2  0
 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604538

   N-[1-[1-(2-Pyridinylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl]benzenebutanamide

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: 403.53

Molecular Weight (Monoisotopic): 403.2372

AlogP: 4.08

#Rotatable Bonds: 8

Polar Surface Area: 63.05

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.15

CX Basic pKa: 7.78

CX LogP: 3.07

CX LogD: 2.54

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.62

Np Likeness Score: -1.97

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays