ID: ALA142782

Max Phase: Preclinical

Molecular Formula: C20H23N5O2

Molecular Weight: 365.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc2c(c(=O)n(CC3CC3)c(=O)n2CC2CC2)n1Cc1ccccc1

Standard InChI:  InChI=1S/C20H23N5O2/c21-19-22-17-16(23(19)10-13-4-2-1-3-5-13)18(26)25(12-15-8-9-15)20(27)24(17)11-14-6-7-14/h1-5,14-15H,6-12H2,(H2,21,22)

Standard InChI Key:  OLQNFXOLYGKUAT-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: 365.44

Molecular Weight (Monoisotopic): 365.1852

AlogP: 1.81

#Rotatable Bonds: 6

Polar Surface Area: 87.84

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.88

CX LogP: 2.60

CX LogD: 2.60

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.72

Np Likeness Score: -0.95

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