ID: ALA5201199

Max Phase: Preclinical

Molecular Formula: C19H14ClN5O2S

Molecular Weight: 411.87

Representations

Canonical SMILES:  Oc1ccc(CCNC2=NC(C#Cc3ccc(Cl)s3)=NC3=NC=NC32)cc1O

Standard InChI:  InChI=1S/C19H14ClN5O2S/c20-15-5-2-12(28-15)3-6-16-24-18(17-19(25-16)23-10-22-17)21-8-7-11-1-4-13(26)14(27)9-11/h1-2,4-5,9-10,17,26-27H,7-8H2,(H,21,22,23,24,25)

Standard InChI Key:  RBEWFHZTMBWRGZ-UHFFFAOYSA-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: 411.87

Molecular Weight (Monoisotopic): 411.0557

AlogP: 2.62

#Rotatable Bonds: 3

Polar Surface Area: 101.93

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.48

CX Basic pKa: 3.80

CX LogP: 2.72

CX LogD: 2.72

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.53

Np Likeness Score: -0.06

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