6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-2,4-diamine

ID: ALA4483566

PubChem CID: 155540343

Max Phase: Preclinical

Molecular Formula: C11H10N6

Molecular Weight: 226.24

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1cc(-c2c[nH]c3ncccc23)nc(N)n1

Standard InChI:  InChI=1S/C11H10N6/c12-9-4-8(16-11(13)17-9)7-5-15-10-6(7)2-1-3-14-10/h1-5H,(H,14,15)(H4,12,13,16,17)

Standard InChI Key:  ZLHNDDIHUBSPED-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
   31.8554   -5.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8543   -6.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5689   -6.4716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.5671   -4.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2823   -5.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2872   -6.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0744   -6.3050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.5561   -5.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0665   -4.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3168   -4.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1243   -4.0109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.3747   -3.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8190   -2.6154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.0097   -2.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7631   -3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1805   -3.0501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.4521   -2.1873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 12 16  1  0
 14 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4483566

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 226.24

Molecular Weight (Monoisotopic): 226.0967

AlogP: 1.18

#Rotatable Bonds: 1

Polar Surface Area: 106.50

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.62

CX LogP: 0.95

CX LogD: 0.88

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.58

Np Likeness Score: -0.76

References

1. Drießen D, Stuhldreier F, Frank A, Stark H, Wesselborg S, Stork B, Müller TJJ..  (2019)  Novel meriolin derivatives as rapid apoptosis inducers.,  27  (15): [PMID:31248707] [10.1016/j.bmc.2019.06.029]

Source

Source(1):

• Scientific Literature