Humantenine N4-oxide

ID: ALA4874727

PubChem CID: 164626494

Max Phase: Preclinical

Molecular Formula: C21H26N2O4

Molecular Weight: 370.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C=C1\C[N@+](C)([O-])[C@H]2C[C@@]3(C(=O)N(OC)c4ccccc43)[C@H]3C[C@@H]1[C@@H]2CO3

Standard InChI:  InChI=1S/C21H26N2O4/c1-4-13-11-23(2,25)18-10-21(19-9-14(13)15(18)12-27-19)16-7-5-6-8-17(16)22(26-3)20(21)24/h4-8,14-15,18-19H,9-12H2,1-3H3/b13-4+/t14-,15-,18-,19+,21-,23-/m0/s1

Standard InChI Key:  UIBRWIGMJWWIGU-JGCRRYOSSA-N

Molfile:  

 
     RDKit          2D

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M  CHG  2   3   1  30  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4874727

   ---

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: 370.45

Molecular Weight (Monoisotopic): 370.1893

AlogP: 2.53

#Rotatable Bonds: 1

Polar Surface Area: 61.83

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.67

CX LogP: 0.89

CX LogD: 0.89

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.43

Np Likeness Score: 2.68

References

1. Jin P, Zhan G, Zheng G, Liu J, Peng X, Huang L, Gao B, Yuan X, Yao G..  (2021)  Gelstriamine A, a Triamino Monoterpene Indole Alkaloid with a Caged 6/5/7/6/6/5 Scaffold and Analgesic Alkaloids from Gelsemium elegans Stems.,  84  (4.0): [PMID:33826318] [10.1021/acs.jnatprod.1c00062]

Source

Source(1):

• Scientific Literature