SID56373846

ID: ALA1732031

PubChem CID: 2587706

Max Phase: Preclinical

Molecular Formula: C25H22N2O6

Molecular Weight: 446.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CNC(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1OC

Standard InChI:  InChI=1S/C25H22N2O6/c1-30-22-10-9-16(12-23(22)31-2)14-26-24(28)15-33-25(29)18-13-20(21-8-5-11-32-21)27-19-7-4-3-6-17(18)19/h3-13H,14-15H2,1-2H3,(H,26,28)

Standard InChI Key:  KQFYPWYACRHAHY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -4.3259    0.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.5128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    0.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -0.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.5497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    1.5497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.3122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7144    0.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    2.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585   -0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8780    0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4655   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014   -0.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -0.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    1.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303   -0.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0
  1 21  1  0
  2 15  1  0
  2 26  1  0
  3 15  2  0
  4 23  1  0
  4 32  1  0
  5 24  1  0
  5 33  1  0
  6 28  2  0
  7 11  2  0
  7 12  1  0
  8 28  1  0
  8 31  1  0
  9 10  2  0
  9 11  1  0
  9 16  1  0
 10 13  1  0
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 11 17  1  0
 12 13  2  0
 12 14  1  0
 14 18  2  0
 16 19  2  0
 17 20  2  0
 18 22  1  0
 19 20  1  0
 21 22  2  0
 23 24  2  0
 23 27  1  0
 24 29  1  0
 25 27  2  0
 25 30  1  0
 25 31  1  0
 26 28  1  0
 29 30  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1732031

   [2-[(3,4-Dimethoxyphenyl)methylamino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-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: 446.46

Molecular Weight (Monoisotopic): 446.1478

AlogP: 3.99

#Rotatable Bonds: 8

Polar Surface Area: 99.89

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.32

CX Basic pKa: 0.34

CX LogP: 3.53

CX LogD: 3.53

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.41

Np Likeness Score: -1.35

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays