ID: ALA2413104

Max Phase: Preclinical

Molecular Formula: C30H40N8O4S

Molecular Weight: 608.77

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C30H40N8O4S/c1-6-31-29(39)26-19(2)20(3)30(42-26)38-18-35-25-27(33-17-34-28(25)38)32-15-7-8-16-36-43(40,41)24-14-10-11-21-22(24)12-9-13-23(21)37(4)5/h9-14,17-20,26,30,36H,6-8,15-16H2,1-5H3,(H,31,39)(H,32,33,34)/t19-,20+,26-,30+/m0/s1

Standard InChI Key:  HGGBYEHYTYZPQS-SSFWPFINSA-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: 608.77

Molecular Weight (Monoisotopic): 608.2893

AlogP: 3.52

#Rotatable Bonds: 12

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: 3.06

CX LogD: 3.06

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.21

Np Likeness Score: -0.85

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