5-[(2S,3S)-1-cyclopropyl-2-(3,4-difluorophenyl)azetidin-3-yl]oxy-3-[4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine

ID: ALA3137658

Chembl Id: CHEMBL3137658

PubChem CID: 76336720

Max Phase: Preclinical

Molecular Formula: C24H19F4N5O2

Molecular Weight: 485.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccc([C@H]2[C@@H](Oc3cncc4nnc(-c5ccc(OC(F)F)cc5)n34)CN2C2CC2)cc1F

Standard InChI:  InChI=1S/C24H19F4N5O2/c25-17-8-3-14(9-18(17)26)22-19(12-32(22)15-4-5-15)35-21-11-29-10-20-30-31-23(33(20)21)13-1-6-16(7-2-13)34-24(27)28/h1-3,6-11,15,19,22,24H,4-5,12H2/t19-,22-/m0/s1

Standard InChI Key:  WHJQMHNZFFDXED-UGKGYDQZSA-N

Alternative Forms

1. Parent:

   

   ALA3137658

   5-[(2S,3S)-1-cyclopropyl-2-(3,4-difluorophenyl)azetidin-3-yl]oxy-3-[4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine

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: 485.44

Molecular Weight (Monoisotopic): 485.1475

AlogP: 4.64

#Rotatable Bonds: 7

Polar Surface Area: 64.78

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.33

CX LogP: 3.75

CX LogD: 3.75

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.36

Np Likeness Score: -1.46

References

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

Source

Source(1):

• Open Source Malaria Screening