ID: ALA2413108

Max Phase: Preclinical

Molecular Formula: C38H56N8O4S

Molecular Weight: 720.98

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C38H56N8O4S/c1-6-39-37(47)34-27(2)28(3)38(50-34)46-26-43-33-35(41-25-42-36(33)46)40-23-15-13-11-9-7-8-10-12-14-16-24-44-51(48,49)32-22-18-19-29-30(32)20-17-21-31(29)45(4)5/h17-22,25-28,34,38,44H,6-16,23-24H2,1-5H3,(H,39,47)(H,40,41,42)/t27-,28+,34-,38+/m0/s1

Standard InChI Key:  VNOHZWHFMFBFDA-CHKQUVACSA-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: 720.98

Molecular Weight (Monoisotopic): 720.4145

AlogP: 6.64

#Rotatable Bonds: 20

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: 6.62

CX LogD: 6.62

Aromatic Rings: 4

Heavy Atoms: 51

QED Weighted: 0.09

Np Likeness Score: -0.70

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