2,4-Iutidine

ID: ALA5286019

Max Phase: Preclinical

Molecular Formula: C7H9N

Molecular Weight: 107.16

Names and Identifiers

Canonical SMILES:  Cc1ccnc(C)c1

Standard InChI:  InChI=1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3

Standard InChI Key:  JYYNAJVZFGKDEQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

  8  8  0  0  0  0  0  0  0  0999 V2000
   -1.0660   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526   -1.2314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3543   -0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3543    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3544    0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3544    1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660   -1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  6  7  1  0
  4  8  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5286019

   ---

Molecule Features

Natural Product: Yes

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: 107.16

Molecular Weight (Monoisotopic): 107.0735

AlogP: 1.70

#Rotatable Bonds: ┄

Polar Surface Area: 12.89

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.58

CX LogP: 1.40

CX LogD: 1.34

Aromatic Rings: 1

Heavy Atoms: 8

QED Weighted: 0.49

Np Likeness Score: -1.23

References

1. Vaidergorn MM, da Silva Emery F, Ganesan A..  (2021)  From Hit Seeking to Magic Bullets: The Successful Union of Epigenetic and Fragment Based Drug Discovery (EPIDD + FBDD).,  64  (19.0): [PMID:34591474] [10.1021/acs.jmedchem.1c00787]

Source

Source(1):

• Scientific Literature