ID: ALA5201216

Max Phase: Preclinical

Molecular Formula: C22H19F2N5O3

Molecular Weight: 439.42

Representations

Canonical SMILES:  CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(C)nc(C#Cc4ccc(F)c(F)c4)nc31)[C@H](O)[C@@H]2O

Standard InChI:  InChI=1S/C22H19F2N5O3/c1-10-16-20(28-15(27-10)6-4-11-3-5-13(23)14(24)7-11)29(9-26-16)17-12-8-22(12,21(32)25-2)19(31)18(17)30/h3,5,7,9,12,17-19,30-31H,8H2,1-2H3,(H,25,32)/t12-,17-,18+,19+,22-/m1/s1

Standard InChI Key:  KHDDTRVTHIJATC-SKNLQIEOSA-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: 439.42

Molecular Weight (Monoisotopic): 439.1456

AlogP: 0.84

#Rotatable Bonds: 2

Polar Surface Area: 113.16

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.13

CX Basic pKa: 1.63

CX LogP: 1.28

CX LogD: 1.28

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.51

Np Likeness Score: -0.36

References

1. Abel B, Murakami M, Tosh DK, Yu J, Lusvarghi S, Campbell RG, Gao ZG, Jacobson KA, Ambudkar SV..  (2022)  Interaction of A₃ adenosine receptor ligands with the human multidrug transporter ABCG2.,  231  [PMID:35152062] [10.1016/j.ejmech.2022.114103]

Source

Source(1):

• Scientific Literature