3-Cyclopropyl-6-(4-(2,6-difluorophenoxy)-3-isopropoxy-5-methyl-1H-pyrazol-1-yl)pyridazine

ID: ALA3590067

Chembl Id: CHEMBL3590067

PubChem CID: 118430682

Max Phase: Preclinical

Molecular Formula: C20H20F2N4O2

Molecular Weight: 386.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(Oc2c(F)cccc2F)c(OC(C)C)nn1-c1ccc(C2CC2)nn1

Standard InChI:  InChI=1S/C20H20F2N4O2/c1-11(2)27-20-18(28-19-14(21)5-4-6-15(19)22)12(3)26(25-20)17-10-9-16(23-24-17)13-7-8-13/h4-6,9-11,13H,7-8H2,1-3H3

Standard InChI Key:  ZEGZMFQQGYHKLP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3590067

   3-Cyclopropyl-6-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]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: 386.40

Molecular Weight (Monoisotopic): 386.1554

AlogP: 4.71

#Rotatable Bonds: 6

Polar Surface Area: 62.06

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.25

CX LogP: 4.56

CX LogD: 4.56

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.61

Np Likeness Score: -1.24

References

1. Lucas-Hourani M, Munier-Lehmann H, El Mazouni F, Malmquist NA, Harpon J, Coutant EP, Guillou S, Helynck O, Noel A, Scherf A, Phillips MA, Tangy F, Vidalain PO, Janin YL..  (2015)  Original 2-(3-Alkoxy-1H-pyrazol-1-yl)azines Inhibitors of Human Dihydroorotate Dehydrogenase (DHODH).,  58  (14): [PMID:26079043] [10.1021/acs.jmedchem.5b00606]

Source

Source(1):

• Scientific Literature