ID: ALA5202584

Max Phase: Preclinical

Molecular Formula: C38H42F3N7O6S

Molecular Weight: 781.86

Representations

Canonical SMILES:  Nc1sc(CCC(=O)NCCCCCCCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1

Standard InChI:  InChI=1S/C38H42F3N7O6S/c39-38(40,41)24-13-9-12-23(18-24)28-26(55-34(42)29(28)31(51)22-10-5-4-6-11-22)14-15-27(50)43-16-7-2-1-3-8-17-44-35-30-36(46-20-45-35)48(21-47-30)37-33(53)32(52)25(19-49)54-37/h4-6,9-13,18,20-21,25,32-33,37,49,52-53H,1-3,7-8,14-17,19,42H2,(H,43,50)(H,44,45,46)/t25-,32-,33-,37-/m1/s1

Standard InChI Key:  QNLUIKJYTCLSEQ-KRORINPRSA-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: 781.86

Molecular Weight (Monoisotopic): 781.2869

AlogP: 5.11

#Rotatable Bonds: 17

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: 4.74

CX LogP: 5.31

CX LogD: 5.31

Aromatic Rings: 5

Heavy Atoms: 55

QED Weighted: 0.05

Np Likeness Score: -0.24

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