Nominanthranal trifluoroacetate

ID: ALA4871085

PubChem CID: 164618598

Max Phase: Preclinical

Molecular Formula: C29H26F3NO7

Molecular Weight: 444.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2cc[n+](C)c(Cc3ccc(OC)c(Oc4ccc(C=O)cc4)c3)c2cc1OC.O=C([O-])C(F)(F)F

Standard InChI:  InChI=1S/C27H26NO5.C2HF3O2/c1-28-12-11-20-15-25(31-3)26(32-4)16-22(20)23(28)13-19-7-10-24(30-2)27(14-19)33-21-8-5-18(17-29)6-9-21;3-2(4,5)1(6)7/h5-12,14-17H,13H2,1-4H3;(H,6,7)/q+1;/p-1

Standard InChI Key:  RDENOUZYWQAACY-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

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M  CHG  2   6  -1  15   1
M  END

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: 444.51

Molecular Weight (Monoisotopic): 444.1805

AlogP: 4.89

#Rotatable Bonds: 8

Polar Surface Area: 57.87

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.04

CX LogD: 0.04

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.29

Np Likeness Score: 0.52

References

1. Liu M, Han J, Feng Y, Guymer G, Forster PI, Quinn RJ..  (2021)  Antimicrobial Benzyltetrahydroisoquinoline-Derived Alkaloids from the Leaves of Doryphora aromatica.,  84  (3.0): [PMID:33667101] [10.1021/acs.jnatprod.0c01093]

Source

Source(1):

• Scientific Literature