SID99456115

ID: ALA2006707

PubChem CID: 46943621

Max Phase: Preclinical

Molecular Formula: C25H25N3O4

Molecular Weight: 431.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(CNC(=O)C2(C)Cc3c(-c4ccc5c(c4)OCO5)ccnc3O2)cc1

Standard InChI:  InChI=1S/C25H25N3O4/c1-25(24(29)27-14-16-4-7-18(8-5-16)28(2)3)13-20-19(10-11-26-23(20)32-25)17-6-9-21-22(12-17)31-15-30-21/h4-12H,13-15H2,1-3H3,(H,27,29)

Standard InChI Key:  NYGDBNRGCITMCH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
    2.1716   -2.1437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994    0.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526   -3.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994    1.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0576   -0.9242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6237   -3.4598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2599   -5.9048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511   -2.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287   -0.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431   -1.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287   -0.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156   -1.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9142    0.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3425   -3.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431    0.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997   -0.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148    0.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6410   -2.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0576   -0.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148    1.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9142    1.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997    1.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843    0.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6151   -4.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1037   -4.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123   -5.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138   -4.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5412   -5.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8311   -5.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5325   -4.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686   -6.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9700   -5.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  1 10  1  0
  2 17  1  0
  2 23  1  0
  3 14  2  0
  4 20  1  0
  4 23  1  0
  5 10  1  0
  5 19  2  0
  6 14  1  0
  6 24  1  0
  7 28  1  0
  7 31  1  0
  7 32  1  0
  8 12  1  0
  8 14  1  0
  8 18  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
 11 13  1  0
 11 15  2  0
 13 16  1  0
 13 21  2  0
 15 19  1  0
 16 17  2  0
 17 20  1  0
 20 22  2  0
 21 22  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 26 29  1  0
 27 30  2  0
 28 29  2  0
 28 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2006707

   4-(1,3-benzodioxol-5-yl)-N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3H-furo[2,3-b]pyridine-2-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 431.49

Molecular Weight (Monoisotopic): 431.1845

AlogP: 3.55

#Rotatable Bonds: 5

Polar Surface Area: 72.92

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.27

CX Basic pKa: 4.86

CX LogP: 3.87

CX LogD: 3.87

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.67

Np Likeness Score: -0.46

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays