SID22412291

ID: ALA1602575

PubChem CID: 981616

Max Phase: Preclinical

Molecular Formula: C20H23N3O3

Molecular Weight: 353.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)Nc1ccccc1C(=O)N1CCN(c2ccc(C)cc2)CC1

Standard InChI:  InChI=1S/C20H23N3O3/c1-15-7-9-16(10-8-15)22-11-13-23(14-12-22)19(24)17-5-3-4-6-18(17)21-20(25)26-2/h3-10H,11-14H2,1-2H3,(H,21,25)

Standard InChI Key:  GZBNYLBJPXZCAY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -1.8227   -0.5383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8227    1.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938    1.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083   -1.7758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083   -3.4258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083    0.6992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938   -0.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083   -0.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938    0.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083   -4.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938   -2.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8227   -2.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3207   -0.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938   -3.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8227   -3.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3207    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352   -0.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938   -4.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8227   -4.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352    0.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083    1.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083   -5.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938   -5.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8227   -5.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083   -6.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5372    1.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0
  2 21  1  0
  2 26  1  0
  3 21  2  0
  4  8  1  0
  4 11  1  0
  4 12  1  0
  5 10  1  0
  5 14  1  0
  5 15  1  0
  6  9  1  0
  6 21  1  0
  7  8  1  0
  7  9  1  0
  7 13  2  0
  9 16  2  0
 10 18  2  0
 10 19  1  0
 11 14  1  0
 12 15  1  0
 13 17  1  0
 16 20  1  0
 17 20  2  0
 18 23  1  0
 19 24  2  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1602575

   Methyl2-{[4-(4-methylphenyl)-1-piperazinyl]carbonyl}phenylcarbamate

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: 353.42

Molecular Weight (Monoisotopic): 353.1739

AlogP: 3.14

#Rotatable Bonds: 3

Polar Surface Area: 61.88

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.29

CX Basic pKa: 3.85

CX LogP: 3.38

CX LogD: 3.38

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.92

Np Likeness Score: -1.64

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays