ID: ALA5279642

Max Phase: Preclinical

Molecular Formula: C17H20F3N5O

Molecular Weight: 367.38

Representations

Canonical SMILES:  Cc1nc(N[C@@H]2CCCN(C)C2)nnc1-c1ccc(C(F)(F)F)cc1O

Standard InChI:  InChI=1S/C17H20F3N5O/c1-10-15(13-6-5-11(8-14(13)26)17(18,19)20)23-24-16(21-10)22-12-4-3-7-25(2)9-12/h5-6,8,12,26H,3-4,7,9H2,1-2H3,(H,21,22,24)/t12-/m1/s1

Standard InChI Key:  GATKHKSVRDWAJC-GFCCVEGCSA-N

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

Properties

Molecular Weight: 367.38

Molecular Weight (Monoisotopic): 367.1620

AlogP: 3.08

#Rotatable Bonds: 3

Polar Surface Area: 74.17

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.32

CX Basic pKa: 8.15

CX LogP: 1.52

CX LogD: 1.50

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.87

Np Likeness Score: -1.19

References

1. Sabnis RW..  (2023)  1,2,4-Triazine Derivatives as NLRP3 Inhibitors for Treating Diseases.,  14  (5): [PMID:37197471] [10.1021/acsmedchemlett.3c00122]

Source

Source(1):

• Scientific Literature