ID: ALA423559

Max Phase: Preclinical

Molecular Formula: C24H30N6O3

Molecular Weight: 450.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(Cn2c(/N=C/N(C)C)nc3c2c(=O)n(CC2CC2)c(=O)n3CC2CC2)cc1

Standard InChI:  InChI=1S/C24H30N6O3/c1-27(2)15-25-23-26-21-20(28(23)12-18-8-10-19(33-3)11-9-18)22(31)30(14-17-6-7-17)24(32)29(21)13-16-4-5-16/h8-11,15-17H,4-7,12-14H2,1-3H3/b25-15+

Standard InChI Key:  NPQLVABDKWAOTM-MFKUBSTISA-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: 450.54

Molecular Weight (Monoisotopic): 450.2379

AlogP: 2.46

#Rotatable Bonds: 9

Polar Surface Area: 86.65

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.91

CX LogP: 2.87

CX LogD: 2.86

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.37

Np Likeness Score: -0.99

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