ID: ALA144656

Max Phase: Preclinical

Molecular Formula: C19H20N6O6S

Molecular Weight: 460.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc2c(c(=O)n(CC3CC3)c(=O)n2CC2CC2)n1S(=O)(=O)c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C19H20N6O6S/c20-18-21-16-15(24(18)32(30,31)14-7-5-13(6-8-14)25(28)29)17(26)23(10-12-3-4-12)19(27)22(16)9-11-1-2-11/h5-8,11-12H,1-4,9-10H2,(H2,20,21)

Standard InChI Key:  YAZXYHMZIMSXGE-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: 460.47

Molecular Weight (Monoisotopic): 460.1165

AlogP: 0.91

#Rotatable Bonds: 7

Polar Surface Area: 165.12

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.52

CX LogD: 1.52

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.40

Np Likeness Score: -1.32

References

1. Buckle DR, Arch JR, Connolly BJ, Fenwick AE, Foster KA, Murray KJ, Readshaw SA, Smallridge M, Smith DG..  (1994)  Inhibition of cyclic nucleotide phosphodiesterase by derivatives of 1,3-bis(cyclopropylmethyl)xanthine.,  37  (4): [PMID:8120866] [10.1021/jm00030a007]

Source

Source(1):

• Scientific Literature