ID: ALA5208602

Max Phase: Preclinical

Molecular Formula: C36H26F5N9O3

Molecular Weight: 727.65

Representations

Canonical SMILES:  CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(-n5cc(-c6ccc(F)c(F)c6)nn5)c4)nc(C#Cc4cc(F)c(F)c(F)c4)nc31)[C@H](O)[C@@H]2O

Standard InChI:  InChI=1S/C36H26F5N9O3/c1-42-35(53)36-13-21(36)30(31(51)32(36)52)49-16-44-29-33(45-27(46-34(29)49)8-5-17-10-24(39)28(41)25(40)11-17)43-14-18-3-2-4-20(9-18)50-15-26(47-48-50)19-6-7-22(37)23(38)12-19/h2-4,6-7,9-12,15-16,21,30-32,51-52H,13-14H2,1H3,(H,42,53)(H,43,45,46)/t21-,30-,31+,32+,36-/m1/s1

Standard InChI Key:  KQLOAHLCSBWJQS-FOAJDBNHSA-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: 727.65

Molecular Weight (Monoisotopic): 727.2079

AlogP: 3.81

#Rotatable Bonds: 7

Polar Surface Area: 155.90

Molecular Species: NEUTRAL

HBA: 11

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.12

CX Basic pKa: 3.37

CX LogP: 4.96

CX LogD: 4.96

Aromatic Rings: 6

Heavy Atoms: 53

QED Weighted: 0.11

Np Likeness Score: -0.95

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