ID: ALA2413103

Max Phase: Preclinical

Molecular Formula: C29H38N8O4S

Molecular Weight: 594.74

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C29H38N8O4S/c1-6-30-28(38)25-18(2)19(3)29(41-25)37-17-34-24-26(32-16-33-27(24)37)31-14-9-15-35-42(39,40)23-13-8-10-20-21(23)11-7-12-22(20)36(4)5/h7-8,10-13,16-19,25,29,35H,6,9,14-15H2,1-5H3,(H,30,38)(H,31,32,33)/t18-,19+,25-,29+/m0/s1

Standard InChI Key:  NVXYFOZDDNUFQP-AGGZIRAGSA-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: 594.74

Molecular Weight (Monoisotopic): 594.2737

AlogP: 3.13

#Rotatable Bonds: 11

Polar Surface Area: 143.37

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.91

CX Basic pKa: 5.00

CX LogP: 2.55

CX LogD: 2.55

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.22

Np Likeness Score: -0.88

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