2-O-p-Nitrobenzoyllycorine

ID: ALA4537731

PubChem CID: 155548414

Max Phase: Preclinical

Molecular Formula: C23H20N2O7

Molecular Weight: 436.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O[C@H]1C=C2CCN3Cc4cc5c(cc4[C@H]([C@@H]1O)[C@@H]23)OCO5)c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C23H20N2O7/c26-22-19(32-23(27)12-1-3-15(4-2-12)25(28)29)7-13-5-6-24-10-14-8-17-18(31-11-30-17)9-16(14)20(22)21(13)24/h1-4,7-9,19-22,26H,5-6,10-11H2/t19-,20-,21+,22+/m0/s1

Standard InChI Key:  DZHIHVFPVHHNRF-FNAHDJPLSA-N

Molfile:  

 
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M  CHG  2  32   1  34  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4537731

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 436.42

Molecular Weight (Monoisotopic): 436.1271

AlogP: 2.52

#Rotatable Bonds: 3

Polar Surface Area: 111.37

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.70

CX Basic pKa: 8.07

CX LogP: 2.60

CX LogD: 1.84

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.34

Np Likeness Score: 1.25

References

1. Nair JJ, van Staden J..  (2019)  Antiprotozoal alkaloid principles of the plant family Amaryllidaceae.,  29  (20): [PMID:31515186] [10.1016/j.bmcl.2019.126642]

Source

Source(1):

• Scientific Literature