ID: ALA358721

Max Phase: Preclinical

Molecular Formula: C20H20F3N5O4S

Molecular Weight: 483.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc2c(c(=O)n(CC3CC3)c(=O)n2CC2CC2)n1S(=O)(=O)c1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C20H20F3N5O4S/c21-20(22,23)13-5-7-14(8-6-13)33(31,32)28-15-16(25-18(28)24)26(9-11-1-2-11)19(30)27(17(15)29)10-12-3-4-12/h5-8,11-12H,1-4,9-10H2,(H2,24,25)

Standard InChI Key:  WZMRVRYIYDFSRH-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: 483.47

Molecular Weight (Monoisotopic): 483.1188

AlogP: 2.02

#Rotatable Bonds: 6

Polar Surface Area: 121.98

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.45

CX LogD: 2.45

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.57

Np Likeness Score: -1.25

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