SID49648862

ID: ALA2144438

PubChem CID: 135515831

Max Phase: Preclinical

Molecular Formula: C19H24N4O3

Molecular Weight: 356.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1c(C)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1O

Standard InChI:  InChI=1S/C19H24N4O3/c1-3-15-13(2)20-19(21-18(15)24)23-8-6-22(7-9-23)11-14-4-5-16-17(10-14)26-12-25-16/h4-5,10H,3,6-9,11-12H2,1-2H3,(H,20,21,24)

Standard InChI Key:  RXVRSGCRAIVEPQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.7138    1.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3079   10.3475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6365    5.9928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3436    8.2458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9417    8.2414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267    2.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6414    7.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6464   10.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461    9.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9442    9.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9331    5.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3350    5.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187    1.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9282    3.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301    3.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6458   11.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9844   10.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6067   12.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  1 23  1  0
  2 13  1  0
  2 23  1  0
  3 11  1  0
  4  8  1  0
  4 16  1  0
  4 17  1  0
  5  8  1  0
  5 11  2  0
  6  8  2  0
  6 12  1  0
  7 18  1  0
  7 20  1  0
  7 21  1  0
  9 11  1  0
  9 12  2  0
  9 24  1  0
 10 13  1  0
 10 15  2  0
 12 25  1  0
 13 19  2  0
 14 15  1  0
 14 18  1  0
 14 22  2  0
 16 20  1  0
 17 21  1  0
 19 22  1  0
 24 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2144438

   ---

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: 356.43

Molecular Weight (Monoisotopic): 356.1848

AlogP: 2.10

#Rotatable Bonds: 4

Polar Surface Area: 70.95

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.77

CX Basic pKa: 6.70

CX LogP: 3.41

CX LogD: 3.33

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.90

Np Likeness Score: -1.38

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays