ID: ALA481446

Max Phase: Preclinical

Molecular Formula: C16H11NO3

Molecular Weight: 265.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1c2cc3c(cc2c2cccc4c2n1CC4)OCO3

Standard InChI:  InChI=1S/C16H11NO3/c18-16-12-7-14-13(19-8-20-14)6-11(12)10-3-1-2-9-4-5-17(16)15(9)10/h1-3,6-7H,4-5,8H2

Standard InChI Key:  UJOHABFHKQHIKS-UHFFFAOYSA-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: 265.27

Molecular Weight (Monoisotopic): 265.0739

AlogP: 2.44

#Rotatable Bonds: 0

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.27

CX LogD: 2.27

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.59

Np Likeness Score: 0.13

References

1. Evidente A, Randazzo G, Surico G, Lavermicocca P, Arrigoni O.  (1985)  Degradation of Lycorine by Pseudomonas Species Strain ITM 311,  48  (4): [10.1021/np50040a008]

2. Evdokimov NM, Lamoral-Theys D, Mathieu V, Andolfi A, Frolova LV, Pelly SC, van Otterlo WA, Magedov IV, Kiss R, Evidente A, Kornienko A..  (2011)  In search of a cytostatic agent derived from the alkaloid lycorine: synthesis and growth inhibitory properties of lycorine derivatives.,  19  (23): [PMID:22019045] [10.1016/j.bmc.2011.09.051]

3. Nair JJ, Wilhelm A, Bonnet SL, van Staden J..  (2017)  Antibacterial constituents of the plant family Amaryllidaceae.,  27  (22): [PMID:29033234] [10.1016/j.bmcl.2017.09.052]

Source

Source(1):

• Scientific Literature