SID49731674

ID: ALA2143908

PubChem CID: 24792882

Max Phase: Preclinical

Molecular Formula: C29H36N4O6

Molecular Weight: 536.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1cc(/C=C(\NC(=O)c2cc(OC)c(OC)c(OC)c2)C(=O)NCCN2CCOCC2)c2ccccc21

Standard InChI:  InChI=1S/C29H36N4O6/c1-5-33-19-21(22-8-6-7-9-24(22)33)16-23(29(35)30-10-11-32-12-14-39-15-13-32)31-28(34)20-17-25(36-2)27(38-4)26(18-20)37-3/h6-9,16-19H,5,10-15H2,1-4H3,(H,30,35)(H,31,34)/b23-16-

Standard InChI Key:  NOJRHGNBQMDZPZ-KQWNVCNZSA-N

Molfile:  

     RDKit          2D

 39 42  0  0  0  0  0  0  0  0999 V2000
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    5.2402   -4.6982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2000    0.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2947    4.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0067   12.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488    1.8153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1210    5.4811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0618    9.4521    0.0000 N   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
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    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1779   -0.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7104   -2.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6460   -0.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1198    4.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -2.6254    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
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3606   -2.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908    6.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3566   -3.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654   -4.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4873   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5920    8.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651   10.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310    9.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5376   11.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0034   11.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0
  1 32  1  0
  2 19  1  0
  2 33  1  0
  3 20  1  0
  3 34  1  0
  4 21  2  0
  5 26  2  0
  6 38  1  0
  6 39  1  0
  7 13  1  0
  7 14  1  0
  7 27  1  0
  8 17  1  0
  8 21  1  0
  9 26  1  0
  9 31  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 11 12  1  0
 11 13  1  0
 11 22  2  0
 12 14  2  0
 12 15  1  0
 13 23  2  0
 15 17  2  0
 16 21  1  0
 16 24  2  0
 16 25  1  0
 17 26  1  0
 18 19  2  0
 18 20  1  0
 19 24  1  0
 20 25  2  0
 22 28  1  0
 23 29  1  0
 27 30  1  0
 28 29  2  0
 31 35  1  0
 36 38  1  0
 37 39  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2143908

   (2Z)-3-(1-Ethyl-1H-indol-3-YL)-N-[2-(morpholin-4-YL)ethyl]-2-[(3,4,5-trimethoxyphenyl)formamido]prop-2-enamide

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: 536.63

Molecular Weight (Monoisotopic): 536.2635

AlogP: 2.91

#Rotatable Bonds: 11

Polar Surface Area: 103.29

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.60

CX Basic pKa: 6.14

CX LogP: 2.08

CX LogD: 2.05

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.36

Np Likeness Score: -1.40

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays