SID4248571

ID: ALA1731663

PubChem CID: 3242637

Max Phase: Preclinical

Molecular Formula: C22H24ClN3O3

Molecular Weight: 413.91

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)NCc2ccco2)CC1

Standard InChI:  InChI=1S/C22H24ClN3O3/c1-15-20(25-22(29-15)17-4-6-18(23)7-5-17)14-26-10-8-16(9-11-26)21(27)24-13-19-3-2-12-28-19/h2-7,12,16H,8-11,13-14H2,1H3,(H,24,27)

Standard InChI Key:  MQCSAHNNHOJRFR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.8858   -6.1290    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2010   -2.6746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9915    1.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003    2.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1211   -3.4592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900   -1.6127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3892    1.0632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9461   -3.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339   -2.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5336   -2.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310   -4.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9185   -2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2515   -4.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0955   -4.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4331    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8746   -1.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4769   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462   -0.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484   -0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046    0.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5336   -1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4009   -5.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7364   -4.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804   -5.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454    2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5607    1.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0128    1.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4253    2.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6802    2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0
  2  8  1  0
  2 10  1  0
  3 20  2  0
  4 25  1  0
  4 28  1  0
  5  8  2  0
  5  9  1  0
  6 12  1  0
  6 16  1  0
  6 17  1  0
  7 20  1  0
  7 26  1  0
  8 11  1  0
  9 10  2  0
  9 12  1  0
 10 21  1  0
 11 13  2  0
 11 14  1  0
 13 23  1  0
 14 24  2  0
 15 18  1  0
 15 19  1  0
 15 20  1  0
 16 18  1  0
 17 19  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 25 27  2  0
 27 29  1  0
 28 29  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1731663

   1-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(2-furylmethyl)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: 413.91

Molecular Weight (Monoisotopic): 413.1506

AlogP: 4.42

#Rotatable Bonds: 6

Polar Surface Area: 71.51

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.17

CX Basic pKa: 7.47

CX LogP: 3.04

CX LogD: 2.70

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.65

Np Likeness Score: -2.23

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays