ID: ALA5203917

Max Phase: Preclinical

Molecular Formula: C44H38F3N7O6S

Molecular Weight: 849.89

Representations

Canonical SMILES:  Nc1sc(-c2ccc(C(=O)NCCCc3ccc(Nc4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc3)cc2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1

Standard InChI:  InChI=1S/C44H38F3N7O6S/c45-44(46,47)29-10-4-9-28(20-29)32-33(35(56)25-7-2-1-3-8-25)39(48)61-38(32)26-13-15-27(16-14-26)42(59)49-19-5-6-24-11-17-30(18-12-24)53-40-34-41(51-22-50-40)54(23-52-34)43-37(58)36(57)31(21-55)60-43/h1-4,7-18,20,22-23,31,36-37,43,55,57-58H,5-6,19,21,48H2,(H,49,59)(H,50,51,53)/t31-,36-,37-,43-/m1/s1

Standard InChI Key:  FEKYAPNGIDSKCE-PIJZSZHWSA-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: 849.89

Molecular Weight (Monoisotopic): 849.2556

AlogP: 6.77

#Rotatable Bonds: 13

Polar Surface Area: 197.74

Molecular Species: NEUTRAL

HBA: 13

HBD: 6

#RO5 Violations: 4

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 12.45

CX Basic pKa: 3.37

CX LogP: 7.11

CX LogD: 7.11

Aromatic Rings: 7

Heavy Atoms: 61

QED Weighted: 0.05

Np Likeness Score: -0.32

References

1. Awalt JK, Nguyen ATN, Fyfe TJ, Thai BS, White PJ, Christopoulos A, Jörg M, May LT, Scammells PJ..  (2022)  Examining the Role of the Linker in Bitopic N⁶-Substituted Adenosine Derivatives Acting as Biased Adenosine A₁ Receptor Agonists.,  65  (13.0): [PMID:35729775] [10.1021/acs.jmedchem.2c00320]

Source

Source(1):

• Scientific Literature