(3S,4R)-1-cyclopropyl-3-[[3-[4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]oxy]-4-(3,4-difluorophenyl)azetidin-2-one

ID: ALA3137661

Chembl Id: CHEMBL3137661

PubChem CID: 76333090

Max Phase: Preclinical

Molecular Formula: C24H17F4N5O3

Molecular Weight: 499.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1[C@@H](Oc2cn3c(-c4ccc(OC(F)F)cc4)nnc3cn2)[C@@H](c2ccc(F)c(F)c2)N1C1CC1

Standard InChI:  InChI=1S/C24H17F4N5O3/c25-16-8-3-13(9-17(16)26)20-21(23(34)33(20)14-4-5-14)36-19-11-32-18(10-29-19)30-31-22(32)12-1-6-15(7-2-12)35-24(27)28/h1-3,6-11,14,20-21,24H,4-5H2/t20-,21+/m1/s1

Standard InChI Key:  NWJYDZNWZUIDSH-RTWAWAEBSA-N

Alternative Forms

1. Parent:

   

   ALA3137661

   (3S,4R)-1-cyclopropyl-3-[[3-[4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]oxy]-4-(3,4-difluorophenyl)azetidin-2-one

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: 499.42

Molecular Weight (Monoisotopic): 499.1268

AlogP: 4.16

#Rotatable Bonds: 7

Polar Surface Area: 81.85

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.95

CX Basic pKa: 1.47

CX LogP: 3.51

CX LogD: 3.51

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.28

Np Likeness Score: -1.48

References

1. Open Source Malaria Deposition 2. http://malaria.ourexperiment.org,  [10.6019/CHEMBL3137547]

Source

Source(1):

• Open Source Malaria Screening