4-(2-((2-((5-chlorothiophen-2-yl)ethynyl)-5H-purin-6-yl)amino)ethyl)-2-methoxyphenol

ID: ALA5171777

Chembl Id: CHEMBL5171777

PubChem CID: 168270459

Max Phase: Preclinical

Molecular Formula: C20H16ClN5O2S

Molecular Weight: 425.90

Names and Identifiers

Canonical SMILES:  COc1cc(CCNC2=NC(C#Cc3ccc(Cl)s3)=NC3=NC=NC32)ccc1O

Standard InChI:  InChI=1S/C20H16ClN5O2S/c1-28-15-10-12(2-5-14(15)27)8-9-22-19-18-20(24-11-23-18)26-17(25-19)7-4-13-3-6-16(21)29-13/h2-3,5-6,10-11,18,27H,8-9H2,1H3,(H,22,23,24,25,26)

Standard InChI Key:  MPFMHAAXLGXWPP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5171777

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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

Calculated Properties

Molecular Weight: 425.90

Molecular Weight (Monoisotopic): 425.0713

AlogP: 2.92

#Rotatable Bonds: 4

Polar Surface Area: 90.93

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.23

CX Basic pKa: 3.80

CX LogP: 2.87

CX LogD: 2.87

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.74

Np Likeness Score: -0.11

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