(R)-1-((S)-4-(6-(4-fluorophenyl)-8-isopropylimidazo[1,2-b]pyridazine-2-carbonyl)-2-methylpiperazin-1-yl)-2-hydroxy-4,4-dimethylpentan-1-one

ID: ALA5273903

Chembl Id: CHEMBL5273903

Max Phase: Preclinical

Molecular Formula: C28H36FN5O3

Molecular Weight: 509.63

Names and Identifiers

Canonical SMILES:  CC(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)[C@H](O)CC(C)(C)C)[C@@H](C)C3)nc12

Standard InChI:  InChI=1S/C28H36FN5O3/c1-17(2)21-13-22(19-7-9-20(29)10-8-19)31-34-16-23(30-25(21)34)26(36)32-11-12-33(18(3)15-32)27(37)24(35)14-28(4,5)6/h7-10,13,16-18,24,35H,11-12,14-15H2,1-6H3/t18-,24+/m0/s1

Standard InChI Key:  DBPOZTWIDOKOKH-MHECFPHRSA-N

Alternative Forms

1. Parent:

   

   ALA5273903

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 509.63

Molecular Weight (Monoisotopic): 509.2802

AlogP: 4.13

#Rotatable Bonds: 5

Polar Surface Area: 91.04

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.15

CX Basic pKa: 0.51

CX LogP: 4.55

CX LogD: 4.55

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.56

Np Likeness Score: -1.33

References

1. 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