(11S)-11-Aminostrychnine

ID: ALA4447664

Chembl Id: CHEMBL4447664

PubChem CID: 155519552

Max Phase: Preclinical

Molecular Formula: C21H23N3O2

Molecular Weight: 349.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N[C@@H]1C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54

Standard InChI:  InChI=1S/C21H23N3O2/c22-17-18-16-12-9-15-21(6-7-23(15)10-11(12)5-8-26-18)13-3-1-2-4-14(13)24(19(16)21)20(17)25/h1-5,12,15-19H,6-10,22H2/t12-,15-,16-,17-,18+,19-,21+/m0/s1

Standard InChI Key:  XHGQHKSZUGARHU-VJTNSULXSA-N

Alternative Forms

1. Parent:

   

   ALA4447664

   ---

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: 349.43

Molecular Weight (Monoisotopic): 349.1790

AlogP: 1.03

#Rotatable Bonds: ┄

Polar Surface Area: 58.80

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.89

CX Basic pKa: 9.28

CX LogP: 0.10

CX LogD: -2.19

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.71

Np Likeness Score: 2.63

References

1. Zlotos DP, Mohsen AMY, Mandour YM, Marzouk MA, Breitinger U, Villmann C, Breitinger HG, Sotriffer C, Jensen AA, Holzgrabe U..  (2019)  11-Aminostrychnine and N-(Strychnine-11-yl)propionamide: Synthesis, Configuration, and Pharmacological Evaluation at Glycine Receptors.,  82  (8): [PMID:31385511] [10.1021/acs.jnatprod.9b00180]

Source

Source(1):

• Scientific Literature