3-[1-(3-Dimethylamino-propyl)-1H-indazol-3-yl]-4-(1-thiophen-2-yl-1H-indol-3-yl)-pyrrole-2,5-dione

ID: ALA178945

PubChem CID: 10185160

Max Phase: Preclinical

Molecular Formula: C28H25N5O2S

Molecular Weight: 495.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCCn1nc(C2=C(c3cn(-c4cccs4)c4ccccc34)C(=O)NC2=O)c2ccccc21

Standard InChI:  InChI=1S/C28H25N5O2S/c1-31(2)14-8-15-33-22-12-6-4-10-19(22)26(30-33)25-24(27(34)29-28(25)35)20-17-32(23-13-7-16-36-23)21-11-5-3-9-18(20)21/h3-7,9-13,16-17H,8,14-15H2,1-2H3,(H,29,34,35)

Standard InChI Key:  WPSBCJTXGDVGAZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 36 41  0  0  0  0  0  0  0  0999 V2000
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   -0.5833    1.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    2.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5333   -0.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8375    2.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1750    2.7208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8458   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8208   -1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6208   -1.4667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6583   -2.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8833   -2.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2792   -1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917   -2.8417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917    1.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9958   -0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583    1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792   -0.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -2.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292   -3.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792   -2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042    1.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5375    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708    1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1917    0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  1  1  0
  4  2  1  0
  5  3  2  0
  6  1  1  0
  7 10  1  0
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 16 12  2  0
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 21 17  1  0
 22 20  1  0
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 24 23  1  0
 25 30  1  0
 26 12  1  0
 27 14  1  0
 28 13  1  0
 29 16  1  0
 30 24  1  0
 31 25  1  0
 32 25  1  0
 33 26  2  0
 34 35  1  0
 35 28  2  0
 36 33  1  0
  9  8  1  0
 11 16  1  0
  7 14  1  0
 36 29  2  0
 34 27  2  0
 21 22  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA178945

   3-[1-(3-Dimethylamino-propyl)-1H-indazol-3-yl]-4-(1-thiophen-2-yl-1H-indol-3-yl)-pyrrole-2,5-dione

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: 495.61

Molecular Weight (Monoisotopic): 495.1729

AlogP: 4.56

#Rotatable Bonds: 7

Polar Surface Area: 72.16

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.35

CX Basic pKa: 9.95

CX LogP: 3.88

CX LogD: 2.30

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.34

Np Likeness Score: -1.07

References

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Source

Source(1):

• Scientific Literature