SID49643784

ID: ALA1427032

PubChem CID: 1566086

Max Phase: Preclinical

Molecular Formula: C21H29N3O3

Molecular Weight: 371.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1cnc2c(C)cc(C)cc2c1NCCCN1CCOCC1

Standard InChI:  InChI=1S/C21H29N3O3/c1-4-27-21(25)18-14-23-19-16(3)12-15(2)13-17(19)20(18)22-6-5-7-24-8-10-26-11-9-24/h12-14H,4-11H2,1-3H3,(H,22,23)

Standard InChI Key:  OCCBEYIVJPPUMA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -2.1163   -0.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5452   -0.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8850    0.3710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5452    2.4335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018    1.1960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4561    1.1960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1163    2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1163    1.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8307    2.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8307    1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8307    3.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018    2.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5452    1.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8307    0.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018    3.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1163    4.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5452    4.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6873    1.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6873    4.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0271    1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1163   -0.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416    1.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4561    0.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706    1.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706   -0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8850    1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8307   -1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0
  1 21  1  0
  2 14  2  0
  3 25  1  0
  3 26  1  0
  4  9  2  0
  4 13  1  0
  5  8  1  0
  5 18  1  0
  6 22  1  0
  6 23  1  0
  6 24  1  0
  7  8  2  0
  7  9  1  0
  7 12  1  0
  8 10  1  0
  9 11  1  0
 10 13  2  0
 10 14  1  0
 11 16  2  0
 11 17  1  0
 12 15  2  0
 15 16  1  0
 15 19  1  0
 18 20  1  0
 20 22  1  0
 21 27  1  0
 23 25  1  0
 24 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1427032

   Ethyl 6,8-dimethyl-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate

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: 371.48

Molecular Weight (Monoisotopic): 371.2209

AlogP: 3.16

#Rotatable Bonds: 7

Polar Surface Area: 63.69

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.36

CX LogP: 3.50

CX LogD: 3.20

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.60

Np Likeness Score: -1.52

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays