ID: ALA2413106

Max Phase: Preclinical

Molecular Formula: C34H48N8O4S

Molecular Weight: 664.88

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C34H48N8O4S/c1-6-35-33(43)30-23(2)24(3)34(46-30)42-22-39-29-31(37-21-38-32(29)42)36-19-11-9-7-8-10-12-20-40-47(44,45)28-18-14-15-25-26(28)16-13-17-27(25)41(4)5/h13-18,21-24,30,34,40H,6-12,19-20H2,1-5H3,(H,35,43)(H,36,37,38)/t23-,24+,30-,34+/m0/s1

Standard InChI Key:  SZFIADCESWNCDQ-PASRKNOOSA-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: 664.88

Molecular Weight (Monoisotopic): 664.3519

AlogP: 5.08

#Rotatable Bonds: 16

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: 4.84

CX LogD: 4.84

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.14

Np Likeness Score: -0.76

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