K00564a

ID: ALA3430785

Cas Number: 622387-85-3

PubChem CID: 67128499

Max Phase: Preclinical

Molecular Formula: C18H15N3O3S

Molecular Weight: 353.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1cc(/C=C2/C(=O)Nc3ccc(S(N)(=O)=O)cc32)c2ccccc21

Standard InChI:  InChI=1S/C18H15N3O3S/c1-21-10-11(13-4-2-3-5-17(13)21)8-15-14-9-12(25(19,23)24)6-7-16(14)20-18(15)22/h2-10H,1H3,(H,20,22)(H2,19,23,24)/b15-8+

Standard InChI Key:  MLKHXLFEYOOYEY-OVCLIPMQSA-N

Molfile:  

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -0.2587    1.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363    0.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363   -0.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508   -0.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9652   -0.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9652    0.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508    0.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0792    1.5931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508   -1.6889    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508   -2.5139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258   -1.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0758   -1.6889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538    2.3938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  3  8  1  0
  8  9  1  0
  1  9  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  5 10  1  0
  1 14  2  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
 23 24  1  0
 16 24  1  0
 24 25  1  0
 15 17  1  0
  2 15  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3430785

   (3E)-3-[(1-methylindol-3-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide

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: 353.40

Molecular Weight (Monoisotopic): 353.0834

AlogP: 2.32

#Rotatable Bonds: 2

Polar Surface Area: 94.19

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.05

CX Basic pKa: ┄

CX LogP: 2.19

CX LogD: 2.19

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.69

Np Likeness Score: -1.24

References

1. Fedorov O, Marsden B, Pogacic V, Rellos P, Müller S, Bullock AN, Schwaller J, Sundström M, Knapp S..  (2007)  A systematic interaction map of validated kinase inhibitors with Ser/Thr kinases.,  104  (51): [PMID:18077363] [10.1073/pnas.0708800104]

Source

Source(1):

• Scientific Literature