ID: ALA2413107

Max Phase: Preclinical

Molecular Formula: C36H52N8O4S

Molecular Weight: 692.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCCCCCCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)ncnc32)[C@H](C)[C@@H]1C

Standard InChI:  InChI=1S/C36H52N8O4S/c1-6-37-35(45)32-25(2)26(3)36(48-32)44-24-41-31-33(39-23-40-34(31)44)38-21-13-11-9-7-8-10-12-14-22-42-49(46,47)30-20-16-17-27-28(30)18-15-19-29(27)43(4)5/h15-20,23-26,32,36,42H,6-14,21-22H2,1-5H3,(H,37,45)(H,38,39,40)/t25-,26+,32-,36+/m0/s1

Standard InChI Key:  HTHMELJUQYDPKF-PPMKIKMNSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 692.93

Molecular Weight (Monoisotopic): 692.3832

AlogP: 5.86

#Rotatable Bonds: 18

Polar Surface Area: 143.37

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.91

CX Basic pKa: 5.00

CX LogP: 5.73

CX LogD: 5.73

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.11

Np Likeness Score: -0.73

References

1. Kozma E, Jayasekara PS, Squarcialupi L, Paoletta S, Moro S, Federico S, Spalluto G, Jacobson KA..  (2013)  Fluorescent ligands for adenosine receptors.,  23  (1): [PMID:23200243] [10.1016/j.bmcl.2012.10.112]

Source

Source(1):

• Scientific Literature