Flt_3_Inhibitor_III

ID: ALA2218935

Cas Number: 852045-46-6

PubChem CID: 11772958

Product Number: F610346, Order Now?

Max Phase: Preclinical

Molecular Formula: C21H23N3OS

Molecular Weight: 365.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(-c2cnc(Nc3ccc(OCCN4CCCC4)cc3)s2)cc1

Standard InChI:  InChI=1S/C21H23N3OS/c1-2-6-17(7-3-1)20-16-22-21(26-20)23-18-8-10-19(11-9-18)25-15-14-24-12-4-5-13-24/h1-3,6-11,16H,4-5,12-15H2,(H,22,23)

Standard InChI Key:  FNZTULJDGIXMJJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   10.1942    6.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1930    5.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9076    5.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6239    5.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6210    6.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9058    6.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4785    5.2368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7645    5.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3337    6.8944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0495    6.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7622    6.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4780    6.4901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    5.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3770    5.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7868    6.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2325    6.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6779    6.4679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8713    6.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4583    5.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0098    5.3128    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6380    5.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1563    6.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3368    6.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    5.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4890    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3068    5.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
  8 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  8  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2218935

   Flt-3 inhibitor III

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: 365.50

Molecular Weight (Monoisotopic): 365.1562

AlogP: 5.03

#Rotatable Bonds: 7

Polar Surface Area: 37.39

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.04

CX LogP: 4.67

CX LogD: 3.03

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.64

Np Likeness Score: -1.61

References

1. Gao Y, Davies SP, Augustin M, Woodward A, Patel UA, Kovelman R, Harvey KJ..  (2013)  A broad activity screen in support of a chemogenomic map for kinase signalling research and drug discovery.,  451  (2): [PMID:23398362] [10.1042/bj20121418]

Source

Source(1):

• Scientific Literature