SID103904754

ID: ALA2001751

PubChem CID: 49830601

Max Phase: Preclinical

Molecular Formula: C29H24N4O3

Molecular Weight: 476.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(COc1cncc(-c2ccc3c(c2)C(=Cc2ccco2)C(=O)N3)c1)Cc1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C29H24N4O3/c30-21(10-20-15-32-27-6-2-1-5-24(20)27)17-36-23-11-19(14-31-16-23)18-7-8-28-25(12-18)26(29(34)33-28)13-22-4-3-9-35-22/h1-9,11-16,21,32H,10,17,30H2,(H,33,34)

Standard InChI Key:  BSFNGHCTZDCQBF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252   -5.4600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575   -1.7084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1575   -7.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702   -4.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4901   -8.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0
  2 18  1  0
  2 34  1  0
  3 24  1  0
  3 32  1  0
  4 10  1  0
  4 11  1  0
  5 22  1  0
  5 25  1  0
  6 23  2  0
  6 29  1  0
  7 31  1  0
  8  9  1  0
  8 10  1  0
  8 13  2  0
  9 11  1  0
  9 16  2  3
 10 14  2  0
 12 13  1  0
 12 15  1  0
 12 17  2  0
 14 17  1  0
 15 21  2  0
 15 23  1  0
 16 18  1  0
 18 28  2  0
 19 20  1  0
 19 22  1  0
 19 27  2  0
 20 25  2  0
 20 26  1  0
 21 24  1  0
 22 30  2  0
 24 29  2  0
 26 31  1  0
 27 33  1  0
 28 35  1  0
 30 36  1  0
 31 32  1  0
 33 36  2  0
 34 35  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2001751

   5-[5-[2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl]-3-(furan-2-ylmethylidene)-1H-indol-2-one

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: 476.54

Molecular Weight (Monoisotopic): 476.1848

AlogP: 5.26

#Rotatable Bonds: 7

Polar Surface Area: 106.17

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.20

CX Basic pKa: 9.23

CX LogP: 3.88

CX LogD: 2.16

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.28

Np Likeness Score: -0.65

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays