ID: ALA145515

Max Phase: Preclinical

Molecular Formula: C16H22N6O2

Molecular Weight: 330.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)/C=N/c1nc2c(=O)n(CC3CC3)c(=O)n(CC3CC3)c2[nH]1

Standard InChI:  InChI=1S/C16H22N6O2/c1-20(2)9-17-15-18-12-13(19-15)21(7-10-3-4-10)16(24)22(14(12)23)8-11-5-6-11/h9-11H,3-8H2,1-2H3,(H,18,19)/b17-9+

Standard InChI Key:  JVHGGXPKUOPZRZ-RQZCQDPDSA-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: 330.39

Molecular Weight (Monoisotopic): 330.1804

AlogP: 0.93

#Rotatable Bonds: 6

Polar Surface Area: 88.28

Molecular Species: ZWITTERION

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.24

CX Basic pKa: 9.21

CX LogP: -1.62

CX LogD: -1.36

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.63

Np Likeness Score: -0.90

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