ID: ALA3806198

Max Phase: Preclinical

Molecular Formula: C16H23NO2

Molecular Weight: 261.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1C[C@@]2(O)CC(=O)[C@H]3CCCN4CCC=C2[C@]34C1

Standard InChI:  InChI=1S/C16H23NO2/c1-11-8-15(19)10-13(18)12-4-2-6-17-7-3-5-14(15)16(12,17)9-11/h5,11-12,19H,2-4,6-10H2,1H3/t11-,12-,15-,16+/m1/s1

Standard InChI Key:  SEWDNOQXMYWSRQ-BHTHQVBYSA-N

Molecule Features

Natural Product: Yes

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: 261.36

Molecular Weight (Monoisotopic): 261.1729

AlogP: 1.90

#Rotatable Bonds: 0

Polar Surface Area: 40.54

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.96

CX Basic pKa: 8.73

CX LogP: 1.40

CX LogD: 0.05

Aromatic Rings: 0

Heavy Atoms: 19

QED Weighted: 0.68

Np Likeness Score: 1.73

References

1. Ishiuchi K, Jiang WP, Fujiwara Y, Wu JB, Kitanaka S..  (2016)  Serralongamines B-D, three new Lycopodium alkaloids from Lycopodium serratum var. longipetiolatum, and their inhibitory effects on foam cell formation in macrophages.,  26  (11): [PMID:27086123] [10.1016/j.bmcl.2016.04.019]

Source

Source(1):

• Scientific Literature