ID: ALA54556

Max Phase: Preclinical

Molecular Formula: C33H43N7O8S

Molecular Weight: 697.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)CCCCCCC(=O)ON4C(=O)CCC4=O)cc3)[nH]c2n(CCC)c1=S

Standard InChI:  InChI=1S/C33H43N7O8S/c1-3-19-38-31-29(32(46)39(20-4-2)33(38)49)36-30(37-31)22-11-13-23(14-12-22)47-21-25(42)35-18-17-34-24(41)9-7-5-6-8-10-28(45)48-40-26(43)15-16-27(40)44/h11-14H,3-10,15-21H2,1-2H3,(H,34,41)(H,35,42)(H,36,37)

Standard InChI Key:  LLXFWBRKPQMFDG-UHFFFAOYSA-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: 697.81

Molecular Weight (Monoisotopic): 697.2894

AlogP: 3.30

#Rotatable Bonds: 19

Polar Surface Area: 186.72

Molecular Species: NEUTRAL

HBA: 12

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.14

CX Basic pKa: 1.99

CX LogP: 2.60

CX LogD: 2.53

Aromatic Rings: 3

Heavy Atoms: 49

QED Weighted: 0.10

Np Likeness Score: -0.74

References

1. Jacobson KA, Kiriasis L, Barone S, Bradbury BJ, Kammula U, Campagne JM, Secunda S, Daly JW, Neumeyer JL, Pfleiderer W..  (1989)  Sulfur-containing 1,3-dialkylxanthine derivatives as selective antagonists at A1-adenosine receptors.,  32  (8): [PMID:2754711] [10.1021/jm00128a031]

Source

Source(1):

• Scientific Literature