ID: ALA342998

Max Phase: Preclinical

Molecular Formula: C17H25N5O2

Molecular Weight: 331.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)Cn1c(N)nc2c1c(=O)n(CC1CC1)c(=O)n2CC1CC1

Standard InChI:  InChI=1S/C17H25N5O2/c1-10(2)7-20-13-14(19-16(20)18)21(8-11-3-4-11)17(24)22(15(13)23)9-12-5-6-12/h10-12H,3-9H2,1-2H3,(H2,18,19)

Standard InChI Key:  SBXUUMJHSPBACO-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: 331.42

Molecular Weight (Monoisotopic): 331.2008

AlogP: 1.42

#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: 0.95

CX LogP: 2.12

CX LogD: 2.12

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.87

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