(E)-2-ethyl-3-(4-(3-(4-isopropylpiperazin-1-yl)prop-1-enyl)benzyl)-6,8-dimethylimidazo[1,2-b]pyridazine

ID: ALA4205308

PubChem CID: 145975612

Max Phase: Preclinical

Molecular Formula: C27H37N5

Molecular Weight: 431.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1nc2c(C)cc(C)nn2c1Cc1ccc(/C=C/CN2CCN(C(C)C)CC2)cc1

Standard InChI:  InChI=1S/C27H37N5/c1-6-25-26(32-27(28-25)21(4)18-22(5)29-32)19-24-11-9-23(10-12-24)8-7-13-30-14-16-31(17-15-30)20(2)3/h7-12,18,20H,6,13-17,19H2,1-5H3/b8-7+

Standard InChI Key:  WKMOBAVFRIULDB-BQYQJAHWSA-N

Molfile:  

     RDKit          2D

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   14.4815  -10.4971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1865  -10.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8915  -10.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8944   -9.6851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1862   -9.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4751   -9.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3098   -9.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6048   -8.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0
 30 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4205308

   ---

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: 431.63

Molecular Weight (Monoisotopic): 431.3049

AlogP: 4.54

#Rotatable Bonds: 7

Polar Surface Area: 36.67

Molecular Species: BASE

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.51

CX LogP: 5.16

CX LogD: 4.02

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.55

Np Likeness Score: -1.18

References

1. Velcicky J, Miltz W, Oberhauser B, Orain D, Vaupel A, Weigand K, Dawson King J, Littlewood-Evans A, Nash M, Feifel R, Loetscher P..  (2017)  Development of Selective, Orally Active GPR4 Antagonists with Modulatory Effects on Nociception, Inflammation, and Angiogenesis.,  60  (9): [PMID:28445047] [10.1021/acs.jmedchem.6b01703]

Source

Source(1):

• Scientific Literature