SID4255808

ID: ALA1604474

PubChem CID: 2949254

Max Phase: Preclinical

Molecular Formula: C29H33NO6

Molecular Weight: 491.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=C(C(=O)OCC2CCCO2)C(c2ccccc2OC(C)C)C2=C(O)CC(c3ccco3)CC2=N1

Standard InChI:  InChI=1S/C29H33NO6/c1-17(2)36-25-10-5-4-9-21(25)27-26(29(32)35-16-20-8-6-12-33-20)18(3)30-22-14-19(15-23(31)28(22)27)24-11-7-13-34-24/h4-5,7,9-11,13,17,19-20,27,31H,6,8,12,14-16H2,1-3H3

Standard InChI Key:  OOUQFJJUJVRKSR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -1.9352   -0.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6497    1.1161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1053    2.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4504    0.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9352    2.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2585   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4378    3.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6497   -0.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1624   -1.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6573    2.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448    3.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3642   -0.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1178   -0.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9693   -0.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9074   -1.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2574    0.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6699    0.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0
  2 17  1  0
  2 27  1  0
  3 18  1  0
  3 28  1  0
  4 17  2  0
  5 21  1  0
  5 29  1  0
  6 31  1  0
  6 35  1  0
  7 11  2  0
  7 14  1  0
  8  9  1  0
  8 10  1  0
  8 12  1  0
  9 11  1  0
  9 13  2  0
 10 14  2  0
 10 17  1  0
 11 16  1  0
 12 18  1  0
 12 20  2  0
 13 19  1  0
 14 23  1  0
 15 16  1  0
 15 19  1  0
 15 21  1  0
 18 22  2  0
 20 24  1  0
 21 26  2  0
 22 25  1  0
 24 25  2  0
 26 30  1  0
 27 31  1  0
 28 33  1  0
 28 34  1  0
 29 30  2  0
 31 32  1  0
 32 36  1  0
 35 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604474

   Tetrahydrofuran-2-ylmethyl 7-(furan-2-yl)-2-methyl-5-oxo-4-[2-(propan-2-yloxy)phenyl]-1,4,5,6,7,8-hexahydroquinoline-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: 491.58

Molecular Weight (Monoisotopic): 491.2308

AlogP: 5.99

#Rotatable Bonds: 7

Polar Surface Area: 90.49

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.25

CX Basic pKa: 3.87

CX LogP: 4.02

CX LogD: 3.96

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.48

Np Likeness Score: -0.72

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays