ID: ALA2413105

Max Phase: Preclinical

Molecular Formula: C32H44N8O4S

Molecular Weight: 636.82

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C32H44N8O4S/c1-6-33-31(41)28-21(2)22(3)32(44-28)40-20-37-27-29(35-19-36-30(27)40)34-17-9-7-8-10-18-38-45(42,43)26-16-12-13-23-24(26)14-11-15-25(23)39(4)5/h11-16,19-22,28,32,38H,6-10,17-18H2,1-5H3,(H,33,41)(H,34,35,36)/t21-,22+,28-,32+/m0/s1

Standard InChI Key:  KNRSFVWCPNVINE-GMQMBVSESA-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: 636.82

Molecular Weight (Monoisotopic): 636.3206

AlogP: 4.30

#Rotatable Bonds: 14

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: 3.95

CX LogD: 3.95

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.17

Np Likeness Score: -0.79

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