ID: ALA5207277

Max Phase: Preclinical

Molecular Formula: C28H32N6O5

Molecular Weight: 532.60

Representations

Canonical SMILES:  O=C(NCCCCCc1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1)c1ccccc1

Standard InChI:  InChI=1S/C28H32N6O5/c35-15-21-23(36)24(37)28(39-21)34-17-32-22-25(30-16-31-26(22)34)33-20-12-10-18(11-13-20)7-3-2-6-14-29-27(38)19-8-4-1-5-9-19/h1,4-5,8-13,16-17,21,23-24,28,35-37H,2-3,6-7,14-15H2,(H,29,38)(H,30,31,33)/t21-,23-,24-,28-/m1/s1

Standard InChI Key:  YMPXCOHABRQRBS-WBMMKZCBSA-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: 532.60

Molecular Weight (Monoisotopic): 532.2434

AlogP: 2.32

#Rotatable Bonds: 11

Polar Surface Area: 154.65

Molecular Species: NEUTRAL

HBA: 10

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.45

CX Basic pKa: 3.46

CX LogP: 2.60

CX LogD: 2.60

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.18

Np Likeness Score: 0.07

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