5-(6-Chloro-8-(((2-ethylpyridin-4-yl)methyl)amino)-2-methylimidazo[1,2-b]pyridazin-3-yl)-2-methoxy-N-(prop-2-yn-1-yl)-benzenesulfonamide

ID: ALA3974986

PubChem CID: 134153378

Max Phase: Preclinical

Molecular Formula: C25H25ClN6O3S

Molecular Weight: 525.03

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C#CCNS(=O)(=O)c1cc(-c2c(C)nc3c(NCc4ccnc(CC)c4)cc(Cl)nn23)ccc1OC

Standard InChI:  InChI=1S/C25H25ClN6O3S/c1-5-10-29-36(33,34)22-13-18(7-8-21(22)35-4)24-16(3)30-25-20(14-23(26)31-32(24)25)28-15-17-9-11-27-19(6-2)12-17/h1,7-9,11-14,28-29H,6,10,15H2,2-4H3

Standard InChI Key:  LPGHLFVYKKJTMH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    6.9379   -9.0634    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6435   -8.6512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1390   -8.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5884   -9.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0443  -11.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8448  -10.2877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3318   -4.8661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3322   -3.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6241   -3.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9099   -3.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9081   -2.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6204   -1.9993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0386   -1.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0367   -1.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191   -7.3291    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
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 19 36  1  0
  8 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3974986

   ---

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: 525.03

Molecular Weight (Monoisotopic): 524.1397

AlogP: 3.85

#Rotatable Bonds: 9

Polar Surface Area: 110.51

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.44

CX Basic pKa: 5.55

CX LogP: 2.89

CX LogD: 2.88

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.32

Np Likeness Score: -1.63

References

1. Humpolickova J, Mejdrová I, Matousova M, Nencka R, Boura E..  (2017)  Fluorescent Inhibitors as Tools To Characterize Enzymes: Case Study of the Lipid Kinase Phosphatidylinositol 4-Kinase IIIβ (PI4KB).,  60  (1): [PMID:28004946] [10.1021/acs.jmedchem.6b01466]

Source

Source(1):

• Scientific Literature