K00202

ID: ALA3430781

Cas Number: 138516-31-1

PubChem CID: 9868770

Product Number: B274850, Order Now?

Max Phase: Preclinical

Molecular Formula: C26H26N4O4

Molecular Weight: 398.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)O.Cn1cc(C2=C(c3cn(CCCN)c4ccccc34)C(=O)NC2=O)c2ccccc21

Standard InChI:  InChI=1S/C24H22N4O2.C2H4O2/c1-27-13-17(15-7-2-4-9-19(15)27)21-22(24(30)26-23(21)29)18-14-28(12-6-11-25)20-10-5-3-8-16(18)20;1-2(3)4/h2-5,7-10,13-14H,6,11-12,25H2,1H3,(H,26,29,30);1H3,(H,3,4)

Standard InChI Key:  VEOXVBTXROWDAH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
   -3.0938   -1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793   -1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648   -1.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793   -0.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2946    4.7973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621    4.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071    3.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179    3.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728    4.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1574    4.5673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467    4.5673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1921    2.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028    2.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171    2.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720    2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6045    1.5908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371    2.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3479    2.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153    1.5908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827    2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278    2.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798    3.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7868    3.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417    2.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897    1.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5691    3.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3761    3.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6310    2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790    1.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6045    0.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153    0.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297    0.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297   -0.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442   -0.8842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  1  0
  9 10  2  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
 12 14  1  0
 12 17  2  0
 15 16  1  0
 16 17  1  0
 13 18  2  0
 13 21  1  0
 18 19  1  0
 19 20  1  0
 25 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 14 26  1  0
 15 14  2  0
 29 15  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 16 30  1  0
 19 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END

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: 398.47

Molecular Weight (Monoisotopic): 398.1743

AlogP: 3.05

#Rotatable Bonds: 5

Polar Surface Area: 82.05

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.61

CX Basic pKa: 10.41

CX LogP: 1.69

CX LogD: -0.05

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.51

Np Likeness Score: -0.45

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