(2-(1H-pyrrol-1-yl)pyridin-4-yl)methanamine

ID: ALA4548179

PubChem CID: 84062116

Max Phase: Preclinical

Molecular Formula: C10H11N3

Molecular Weight: 173.22

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCc1ccnc(-n2cccc2)c1

Standard InChI:  InChI=1S/C10H11N3/c11-8-9-3-4-12-10(7-9)13-5-1-2-6-13/h1-7H,8,11H2

Standard InChI Key:  BHZZGCHGADJYMD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   17.5682   -4.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5671   -5.8093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2751   -6.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9848   -5.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9819   -4.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2733   -4.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6881   -4.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3973   -4.9808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2709   -7.0325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6086   -7.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8611   -8.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6794   -8.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9299   -7.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
 10 11  2  0
  9 10  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  3  9  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4548179

   (2-Pyrrol-1-ylpyridin-4-yl)methanamine

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: 173.22

Molecular Weight (Monoisotopic): 173.0953

AlogP: 1.33

#Rotatable Bonds: 2

Polar Surface Area: 43.84

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.11

CX LogP: 1.44

CX LogD: -0.26

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.74

Np Likeness Score: -1.69

References

1.  (2017)  Ash1l inhibitors and methods of treatment therewith, 

Source

Source(1):

• Patent Bioactivity Data