SID24797122

ID: ALA1603095

PubChem CID: 3152485

Max Phase: Preclinical

Molecular Formula: C18H19N5O3

Molecular Weight: 353.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(OCc2nc(C#N)c(NCCCn3ccnc3)o2)cc1

Standard InChI:  InChI=1S/C18H19N5O3/c1-24-14-3-5-15(6-4-14)25-12-17-22-16(11-19)18(26-17)21-7-2-9-23-10-8-20-13-23/h3-6,8,10,13,21H,2,7,9,12H2,1H3

Standard InChI Key:  SXQNQBOPVUYJCU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -2.6028    2.5886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4603    1.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7422    1.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424    1.2611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347    2.6656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232    2.6656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092    0.3285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164    3.6576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8491    2.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9354    1.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549    1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9753    2.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223    0.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2807    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4202    2.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7657    0.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6163    2.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9217    1.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5861    0.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4368    2.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2943    2.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087    2.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    3.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4769    2.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289    2.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2271    1.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  1 11  1  0
  2 12  1  0
  2 14  1  0
  3 18  1  0
  3 26  1  0
  4 10  1  0
  4 11  2  0
  5  9  1  0
  5 15  1  0
  6 22  1  0
  6 23  1  0
  6 24  1  0
  7 13  3  0
  8 23  2  0
  8 25  1  0
  9 10  2  0
 10 13  1  0
 11 12  1  0
 14 16  2  0
 14 17  1  0
 15 21  1  0
 16 19  1  0
 17 20  2  0
 18 19  2  0
 18 20  1  0
 21 22  1  0
 24 25  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1603095

   5-{[3-(1H-imidazol-1-yl)propyl]amino}-2-[(4-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile

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: 353.38

Molecular Weight (Monoisotopic): 353.1488

AlogP: 2.83

#Rotatable Bonds: 9

Polar Surface Area: 98.13

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.83

CX Basic pKa: 6.53

CX LogP: 1.17

CX LogD: 1.13

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.59

Np Likeness Score: -1.91

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays