SID50086021

ID: ALA1481843

PubChem CID: 24856258

Max Phase: Preclinical

Molecular Formula: C22H35N3

Molecular Weight: 341.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H]1CN=C(Nc2ccccc2)N1CCCC1CCCCC1

Standard InChI:  InChI=1S/C22H35N3/c1-18(2)16-21-17-23-22(24-20-13-7-4-8-14-20)25(21)15-9-12-19-10-5-3-6-11-19/h4,7-8,13-14,18-19,21H,3,5-6,9-12,15-17H2,1-2H3,(H,23,24)/t21-/m0/s1

Standard InChI Key:  XMBWMCVSJJIICZ-NRFANRHFSA-N

Molfile:  

     RDKit          2D

 25 27  0  0  1  0  0  0  0  0999 V2000
    1.4658   -2.4947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8783   -3.7643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179   -2.7247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1333   -2.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984   -2.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533   -3.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658   -1.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138   -2.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310   -3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1803   -1.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993   -3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3156   -3.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3594   -4.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1803   -0.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8948   -0.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9287   -3.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725   -4.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7572   -4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4278   -4.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3840   -3.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8948    0.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092   -0.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092    1.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3237   -0.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3237    0.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0
  1  5  1  0
  1  7  1  0
  2  4  2  0
  2  6  1  0
  3  4  1  0
  3  9  1  0
  5  6  1  0
  5  8  1  6
  7 10  1  0
  8 11  1  0
  9 12  2  0
  9 13  1  0
 10 14  1  0
 11 19  1  0
 11 20  1  0
 12 16  1  0
 13 17  2  0
 14 15  1  0
 15 21  1  0
 15 22  1  0
 16 18  2  0
 17 18  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1481843

   (5S)-1-(3-cyclohexylpropyl)-5-(2-methylpropyl)-N-phenyl-4,5-dihydroimidazol-2-amine

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: 341.54

Molecular Weight (Monoisotopic): 341.2831

AlogP: 5.55

#Rotatable Bonds: 7

Polar Surface Area: 27.63

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.11

CX LogP: 6.14

CX LogD: 3.90

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.70

Np Likeness Score: -0.28

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays