ID: ALA358574

Max Phase: Preclinical

Molecular Formula: C18H26N6O2

Molecular Weight: 358.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)/N=C\Nc1nc2c(=O)n(CC3CC3)c(=O)n(CC3CC3)c2[nH]1

Standard InChI:  InChI=1S/C18H26N6O2/c1-18(2,3)20-10-19-16-21-13-14(22-16)23(8-11-4-5-11)17(26)24(15(13)25)9-12-6-7-12/h10-12H,4-9H2,1-3H3,(H2,19,20,21,22)

Standard InChI Key:  VFLWQEHCDWIAKR-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: 358.45

Molecular Weight (Monoisotopic): 358.2117

AlogP: 1.94

#Rotatable Bonds: 6

Polar Surface Area: 97.07

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.00

CX Basic pKa: 5.52

CX LogP: 1.92

CX LogD: 1.83

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.61

Np Likeness Score: -0.71

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