5-(6-Chloro-8-(((2-ethylpyridin-4-yl)methyl)amino)-2-methylimidazo[1,2-b]pyridazin-3-yl)-N-(2-hydroxyethyl)-2-methoxybenzenesulfonamide

ID: ALA3976651

PubChem CID: 134151667

Max Phase: Preclinical

Molecular Formula: C24H27ClN6O4S

Molecular Weight: 531.04

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1cc(CNc2cc(Cl)nn3c(-c4ccc(OC)c(S(=O)(=O)NCCO)c4)c(C)nc23)ccn1

Standard InChI:  InChI=1S/C24H27ClN6O4S/c1-4-18-11-16(7-8-26-18)14-27-19-13-22(25)30-31-23(15(2)29-24(19)31)17-5-6-20(35-3)21(12-17)36(33,34)28-9-10-32/h5-8,11-13,27-28,32H,4,9-10,14H2,1-3H3

Standard InChI Key:  IUFHKDJSTXKARD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    5.8854  -15.0437    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6769  -14.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0886  -14.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5449  -15.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2727   -9.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8531   -8.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5594   -8.0128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734   -8.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720   -7.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782  -13.3293    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:

   

   ALA3976651

   ---

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: 531.04

Molecular Weight (Monoisotopic): 530.1503

AlogP: 3.21

#Rotatable Bonds: 10

Polar Surface Area: 130.74

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.48

CX Basic pKa: 5.55

CX LogP: 1.97

CX LogD: 1.96

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.28

Np Likeness Score: -1.41

References

1. Mejdrová I, Chalupská D, Plačková P, Müller C, Šála M, Klíma M, Baumlová A, Hřebabecký H, Procházková E, Dejmek M, Strunin D, Weber J, Lee G, Matoušová M, Mertlíková-Kaiserová H, Ziebuhr J, Birkus G, Boura E, Nencka R..  (2017)  Rational Design of Novel Highly Potent and Selective Phosphatidylinositol 4-Kinase IIIβ (PI4KB) Inhibitors as Broad-Spectrum Antiviral Agents and Tools for Chemical Biology.,  60  (1): [PMID:28004945] [10.1021/acs.jmedchem.6b01465]

Source

Source(1):

• Scientific Literature