SID57287549

ID: ALA1731392

PubChem CID: 25181198

Max Phase: Preclinical

Molecular Formula: C25H22N2O5

Molecular Weight: 430.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CNC(=O)CCOC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1

Standard InChI:  InChI=1S/C25H22N2O5/c1-30-18-10-8-17(9-11-18)16-26-24(28)12-14-32-25(29)20-15-22(23-7-4-13-31-23)27-21-6-3-2-5-19(20)21/h2-11,13,15H,12,14,16H2,1H3,(H,26,28)

Standard InChI Key:  YUMJBOISZFFMHJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   -3.2393   -2.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285    0.1064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1429    1.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0018   -1.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150    1.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2863   -0.7186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    0.1064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5719    0.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8574    0.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2863    0.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0008    0.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9844   -3.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2860    0.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0005    0.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8584    0.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150    0.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2873   -0.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1439    0.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5728    0.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8584   -0.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2873    0.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5728   -1.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7163   -0.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0
  1 20  1  0
  2 14  1  0
  2 22  1  0
  3 14  2  0
  4 26  1  0
  4 32  1  0
  5 25  2  0
  6 10  2  0
  6 11  1  0
  7 25  1  0
  7 27  1  0
  8  9  2  0
  8 10  1  0
  8 15  1  0
  9 12  1  0
  9 14  1  0
 10 16  1  0
 11 12  2  0
 11 13  1  0
 13 17  2  0
 15 18  2  0
 16 19  2  0
 17 21  1  0
 18 19  1  0
 20 21  2  0
 22 23  1  0
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 24 27  1  0
 24 28  2  0
 24 29  1  0
 26 30  2  0
 26 31  1  0
 28 30  1  0
 29 31  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1731392

   2-(2-Furyl)cinchoninic acid [3-keto-3-(p-anisylamino)propyl] ester

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: 430.46

Molecular Weight (Monoisotopic): 430.1529

AlogP: 4.37

#Rotatable Bonds: 8

Polar Surface Area: 90.66

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.35

CX LogP: 3.93

CX LogD: 3.93

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.42

Np Likeness Score: -1.33

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays