ID: ALA5203535

Max Phase: Preclinical

Molecular Formula: C37H40F3N7O6S

Molecular Weight: 767.83

Representations

Canonical SMILES:  Nc1sc(CCC(=O)NCCCCCCNc2ncnc3c2ncn3[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/C37H40F3N7O6S/c38-37(39,40)23-12-8-11-22(17-23)27-25(54-33(41)28(27)30(50)21-9-4-3-5-10-21)13-14-26(49)42-15-6-1-2-7-16-43-34-29-35(45-19-44-34)47(20-46-29)36-32(52)31(51)24(18-48)53-36/h3-5,8-12,17,19-20,24,31-32,36,48,51-52H,1-2,6-7,13-16,18,41H2,(H,42,49)(H,43,44,45)/t24-,31-,32-,36-/m1/s1

Standard InChI Key:  BDGRIBXDXGNZNA-OKEKRWOHSA-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: 767.83

Molecular Weight (Monoisotopic): 767.2713

AlogP: 4.72

#Rotatable Bonds: 16

Polar Surface Area: 197.74

Molecular Species: NEUTRAL

HBA: 13

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.45

CX Basic pKa: 4.74

CX LogP: 4.86

CX LogD: 4.86

Aromatic Rings: 5

Heavy Atoms: 54

QED Weighted: 0.06

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