ID: ALA342727

Max Phase: Preclinical

Molecular Formula: C16H21NO3

Molecular Weight: 275.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C2CCC(=O)N2)cc1OC1CCCC1

Standard InChI:  InChI=1S/C16H21NO3/c1-19-14-8-6-11(13-7-9-16(18)17-13)10-15(14)20-12-4-2-3-5-12/h6,8,10,12-13H,2-5,7,9H2,1H3,(H,17,18)

Standard InChI Key:  YMBCMWAFWNXALP-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: 275.35

Molecular Weight (Monoisotopic): 275.1521

AlogP: 2.97

#Rotatable Bonds: 4

Polar Surface Area: 47.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.96

CX Basic pKa:

CX LogP: 2.24

CX LogD: 2.24

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.92

Np Likeness Score: 0.48

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