N-(1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)ethyl)-2-methylpyridin-3-amine

ID: ALA4752632

PubChem CID: 79042522

Max Phase: Preclinical

Molecular Formula: C16H18N2O2

Molecular Weight: 270.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ncccc1NC(C)c1ccc2c(c1)OCCO2

Standard InChI:  InChI=1S/C16H18N2O2/c1-11(18-14-4-3-7-17-12(14)2)13-5-6-15-16(10-13)20-9-8-19-15/h3-7,10-11,18H,8-9H2,1-2H3

Standard InChI Key:  UFPSUOFEQKCPHZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   16.3837   -5.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3825   -5.8588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0906   -6.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8002   -5.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7974   -5.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0888   -4.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6759   -4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0864   -3.8133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3774   -3.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3750   -2.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6709   -3.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0833   -2.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0813   -1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6686   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6630   -1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3753   -0.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3737   -0.1431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6615    0.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9493   -0.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9492   -0.9692    0.0000 O   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
  1  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 10 12  2  0
 12 13  1  0
 13 16  2  0
 15 14  2  0
 14 10  1  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4752632

   N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylpyridin-3-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: 270.33

Molecular Weight (Monoisotopic): 270.1368

AlogP: 3.33

#Rotatable Bonds: 3

Polar Surface Area: 43.38

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.09

CX LogP: 2.01

CX LogD: 1.99

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.93

Np Likeness Score: -1.08

References

1. Marchand JR,Lolli G,Caflisch A.  (2016)  Derivatives of 3-Amino-2-methylpyridine as BAZ2B Bromodomain Ligands: In Silico Discovery and in Crystallo Validation.,  59  (21.0): [PMID:27731638] [10.1021/acs.jmedchem.6b01258]

Source

Source(1):

• Scientific Literature