3-(4-chloro-2-morpholinothiazol-5-yl)-2,6-dimethyl-8-(pentan-3-yl)imidazo[1,2-b]pyridazine

ID: ALA498311

Chembl Id: CHEMBL498311

PubChem CID: 11546255

Max Phase: Preclinical

Molecular Formula: C20H26ClN5OS

Molecular Weight: 419.98

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(CC)c1cc(C)nn2c(-c3sc(N4CCOCC4)nc3Cl)c(C)nc12

Standard InChI:  InChI=1S/C20H26ClN5OS/c1-5-14(6-2)15-11-12(3)24-26-16(13(4)22-19(15)26)17-18(21)23-20(28-17)25-7-9-27-10-8-25/h11,14H,5-10H2,1-4H3

Standard InChI Key:  PHKJVUUMSPASRG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA498311

   3-(4-Chloro-2-morpholinothiazol-5-yl)-2,6-dimethyl-8-(pentan-3-yl)imidazo[1,2-b]pyridazine

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: 419.98

Molecular Weight (Monoisotopic): 419.1547

AlogP: 4.86

#Rotatable Bonds: 5

Polar Surface Area: 55.55

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.59

CX LogP: 4.67

CX LogD: 4.67

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.59

Np Likeness Score: -1.57

References

1. Yoon T, De Lombaert S, Brodbeck R, Gulianello M, Krause JE, Hutchison A, Horvath RF, Ge P, Kehne J, Hoffman D, Chandrasekhar J, Doller D, Hodgetts KJ..  (2008)  2-Arylpyrimidines: novel CRF-1 receptor antagonists.,  18  (16): [PMID:18672365] [10.1016/j.bmcl.2008.07.063]

2. Hodgetts KJ, Ge P, Yoon T, De Lombaert S, Brodbeck R, Gulianello M, Kieltyka A, Horvath RF, Kehne JH, Krause JE, Maynard GD, Hoffman D, Lee Y, Fung L, Doller D..  (2011)  Discovery of N-(1-ethylpropyl)-[3-methoxy-5-(2-methoxy-4-trifluoromethoxyphenyl)-6-methyl-pyrazin-2-yl]amine 59 (NGD 98-2): an orally active corticotropin releasing factor-1 (CRF-1) receptor antagonist.,  54  (12): [PMID:21618986] [10.1021/jm200365y]

3. Garrido A, Vera G, Delaye PO, Enguehard-Gueiffier C..  (2021)  Imidazo[1,2-b]pyridazine as privileged scaffold in medicinal chemistry: An extensive review.,  226  [PMID:34607244] [10.1016/j.ejmech.2021.113867]

Source

Source(1):

• Scientific Literature