SID24393936

ID: ALA1612646

PubChem CID: 3303782

Max Phase: Preclinical

Molecular Formula: C27H27N3O

Molecular Weight: 409.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C)c(Cn2c(C3CC(=O)N(c4ccccc4C)C3)nc3ccccc32)c1

Standard InChI:  InChI=1S/C27H27N3O/c1-18-12-13-19(2)21(14-18)16-30-25-11-7-5-9-23(25)28-27(30)22-15-26(31)29(17-22)24-10-6-4-8-20(24)3/h4-14,22H,15-17H2,1-3H3

Standard InChI Key:  GANAYFSRMHCTMD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
   -2.6913    0.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556    0.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556    1.8342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238    1.5793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0707    1.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7543    1.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3402    0.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3402    1.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392    1.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238    0.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392    0.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3007   -0.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913    2.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547    0.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527   -0.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547    1.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4450    1.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7692    0.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7692    1.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6050    2.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6597   -0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1124    2.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117   -1.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498   -2.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2725    3.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9568   -2.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0262    3.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5312    0.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092   -1.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0187   -1.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0
  2  5  1  0
  2  7  1  0
  2 12  1  0
  3  5  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  4 13  1  0
  5  6  1  0
  6  9  1  0
  6 11  1  0
  7  8  2  0
  7 14  1  0
  8 16  1  0
 10 11  1  0
 12 15  1  0
 13 17  2  0
 13 21  1  0
 14 18  2  0
 15 19  2  0
 15 22  1  0
 16 20  2  0
 17 23  1  0
 17 29  1  0
 18 20  1  0
 19 25  1  0
 19 30  1  0
 21 26  2  0
 22 24  2  0
 23 28  2  0
 24 27  1  0
 24 31  1  0
 25 27  2  0
 26 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1612646

   4-{1-[(2,5-dimethylphenyl)methyl]-1H-1,3-benzodiazol-2-yl}-1-(2-methylphenyl)pyrrolidin-2-one

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: 409.53

Molecular Weight (Monoisotopic): 409.2154

AlogP: 5.53

#Rotatable Bonds: 4

Polar Surface Area: 38.13

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.79

CX LogP: 5.78

CX LogD: 5.77

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.44

Np Likeness Score: -1.57

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays