5-(4-amino-7-ethyl-7-methyl-6H-pyrrolo[3,2-d]pyrimidin-5-yl)-1,3-benzoxazol-2-amine

ID: ALA5221072

PubChem CID: 155183501

Max Phase: Preclinical

Molecular Formula: C16H18N6O

Molecular Weight: 310.36

Names and Identifiers

Canonical SMILES:  CCC1(C)CN(c2ccc3oc(N)nc3c2)c2c(N)ncnc21

Standard InChI:  InChI=1S/C16H18N6O/c1-3-16(2)7-22(12-13(16)19-8-20-14(12)17)9-4-5-11-10(6-9)21-15(18)23-11/h4-6,8H,3,7H2,1-2H3,(H2,18,21)(H2,17,19,20)

Standard InChI Key:  CEPOCJCCKQHPAE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -1.5826   -0.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043   -0.9380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189   -1.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6118   -2.1878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8901   -1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8757   -0.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868   -0.7221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860   -1.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1103   -2.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3238   -2.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726   -2.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692   -2.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1264    0.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4564    0.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428    1.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5537    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1352    1.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265    0.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    1.4599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357    2.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9250    2.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3189    2.8531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826    0.2863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  5  9  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  7 13  1  0
 14 13  2  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  2  0
 13 18  1  0
 17 19  1  0
 20 19  2  0
 16 21  1  0
 21 20  1  0
 20 22  1  0
  1 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5221072

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 310.36

Molecular Weight (Monoisotopic): 310.1542

AlogP: 2.60

#Rotatable Bonds: 2

Polar Surface Area: 107.09

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.57

CX LogP: 2.29

CX LogD: 2.29

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.75

Np Likeness Score: -0.42

References

1. Oleksak P, Nepovimova E, Chrienova Z, Musilek K, Patocka J, Kuca K..  (2022)  Contemporary mTOR inhibitor scaffolds to diseases breakdown: A patent review (2015-2021).,  238  [PMID:35688004] [10.1016/j.ejmech.2022.114498]

Source

Source(1):

• Scientific Literature