ID: ALA355919

Max Phase: Preclinical

Molecular Formula: C23H29N5O5

Molecular Weight: 455.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(Cn2c(N)nc3c2c(=O)n(CC2CC2)c(=O)n3CC2CC2)cc(OC)c1OC

Standard InChI:  InChI=1S/C23H29N5O5/c1-31-16-8-15(9-17(32-2)19(16)33-3)12-26-18-20(25-22(26)24)27(10-13-4-5-13)23(30)28(21(18)29)11-14-6-7-14/h8-9,13-14H,4-7,10-12H2,1-3H3,(H2,24,25)

Standard InChI Key:  TVUCPPTUFFACBD-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: 455.52

Molecular Weight (Monoisotopic): 455.2169

AlogP: 1.84

#Rotatable Bonds: 9

Polar Surface Area: 115.53

Molecular Species: NEUTRAL

HBA: 10

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: 2.12

CX LogD: 2.12

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.52

Np Likeness Score: -0.60

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