ID: ALA5205189

Max Phase: Preclinical

Molecular Formula: C45H40F3N7O6S

Molecular Weight: 863.92

Representations

Canonical SMILES:  Nc1sc(-c2ccc(C(=O)NCCCCc3ccc(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/C45H40F3N7O6S/c46-45(47,48)30-11-6-10-29(21-30)33-34(36(57)26-8-2-1-3-9-26)40(49)62-39(33)27-14-16-28(17-15-27)43(60)50-20-5-4-7-25-12-18-31(19-13-25)54-41-35-42(52-23-51-41)55(24-53-35)44-38(59)37(58)32(22-56)61-44/h1-3,6,8-19,21,23-24,32,37-38,44,56,58-59H,4-5,7,20,22,49H2,(H,50,60)(H,51,52,54)/t32-,37-,38-,44-/m1/s1

Standard InChI Key:  JVRYIHJSTPTCCL-LJJXTENRSA-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: 863.92

Molecular Weight (Monoisotopic): 863.2713

AlogP: 7.16

#Rotatable Bonds: 14

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: 3.46

CX LogP: 7.55

CX LogD: 7.55

Aromatic Rings: 7

Heavy Atoms: 62

QED Weighted: 0.05

Np Likeness Score: -0.28

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