ID: ALA423933

Max Phase: Preclinical

Molecular Formula: C20H22N6O4

Molecular Weight: 410.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc2c(c(=O)n(CC3CC3)c(=O)n2CC2CC2)n1Cc1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C20H22N6O4/c21-19-22-17-16(23(19)9-14-5-7-15(8-6-14)26(29)30)18(27)25(11-13-3-4-13)20(28)24(17)10-12-1-2-12/h5-8,12-13H,1-4,9-11H2,(H2,21,22)

Standard InChI Key:  HTXKLABIOWFNDP-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: 410.43

Molecular Weight (Monoisotopic): 410.1703

AlogP: 1.72

#Rotatable Bonds: 7

Polar Surface Area: 130.98

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.88

CX LogP: 2.54

CX LogD: 2.54

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.47

Np Likeness Score: -1.19

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