4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine

ID: ALA4552170

PubChem CID: 44517343

Max Phase: Preclinical

Molecular Formula: C12H10N4

Molecular Weight: 210.24

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1cc(-c2c[nH]c3ncccc23)ccn1

Standard InChI:  InChI=1S/C12H10N4/c13-11-6-8(3-5-14-11)10-7-16-12-9(10)2-1-4-15-12/h1-7H,(H2,13,14)(H,15,16)

Standard InChI Key:  RCHRKGWFYYUGMO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
    7.9063   -4.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9051   -5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6196   -6.0199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6177   -4.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3327   -4.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3375   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1245   -5.8534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6062   -5.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1167   -4.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3670   -3.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1742   -3.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4245   -2.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8689   -2.1648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0598   -2.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8133   -3.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2301   -2.5995    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
M  END

Alternative Forms

1. Parent:

   

   ALA4552170

   4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine

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: 210.24

Molecular Weight (Monoisotopic): 210.0905

AlogP: 2.21

#Rotatable Bonds: 1

Polar Surface Area: 67.59

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.37

CX LogP: 1.42

CX LogD: 1.38

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.65

Np Likeness Score: -0.04

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