2-(3,4-Dichlorophenyl)-1-(4-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}piperazin-1-yl)ethan-1-one

ID: ALA4850904

Chembl Id: CHEMBL4850904

PubChem CID: 162386697

Max Phase: Preclinical

Molecular Formula: C17H16Cl2N6O

Molecular Weight: 391.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc3nncn3n2)CC1

Standard InChI:  InChI=1S/C17H16Cl2N6O/c18-13-2-1-12(9-14(13)19)10-17(26)24-7-5-23(6-8-24)16-4-3-15-21-20-11-25(15)22-16/h1-4,9,11H,5-8,10H2

Standard InChI Key:  OVJKTOJIQGHSQP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4850904

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 391.26

Molecular Weight (Monoisotopic): 390.0763

AlogP: 2.32

#Rotatable Bonds: 3

Polar Surface Area: 66.63

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.45

CX LogP: 2.51

CX LogD: 2.51

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.69

Np Likeness Score: -2.50

References

1. Oboh E, Schubert TJ, Teixeira JE, Stebbins EE, Miller P, Philo E, Thakellapalli H, Campbell SD, Griggs DW, Huston CD, Meyers MJ..  (2021)  Optimization of the Urea Linker of Triazolopyridazine MMV665917 Results in a New Anticryptosporidial Lead with Improved Potency and Predicted hERG Safety Margin.,  64  (15.0): [PMID:34342443] [10.1021/acs.jmedchem.1c01136]

2. Oboh E, Teixeira JE, Schubert TJ, Maribona AS, Denman BN, Patel R, Huston CD, Meyers MJ..  (2023)  Structure-Activity relationships of replacements for the triazolopyridazine of Anti-Cryptosporidium lead SLU-2633.,  86  [PMID:37148788] [10.1016/j.bmc.2023.117295]

Source

Source(1):

• Scientific Literature