N-methylscopolamine

ID: ALA3140030

Chembl Id: CHEMBL3140030

Max Phase: Preclinical

Molecular Formula: C18H24NO4+

Molecular Weight: 318.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[N+]1(C)[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12

Standard InChI:  InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12-,13-,14+,15-,16+,17-/m1/s1

Standard InChI Key:  LZCOQTDXKCNBEE-RGGMIXCSSA-N

Alternative Forms

1. Alternative Forms:

   

   ALA3140030

   ---

2. Parent:

   

   ALA3140030

   ---

Molecule Features

Natural Product: No

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

Calculated Properties

Molecular Weight: 318.39

Molecular Weight (Monoisotopic): 318.1700

AlogP: 1.06

#Rotatable Bonds: 4

Polar Surface Area: 59.06

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -3.27

CX LogD: -3.27

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.51

Np Likeness Score: 1.14

References

1. She X, Pegoli A, Gruber CG, Wifling D, Carpenter J, Hübner H, Chen M, Wan J, Bernhardt G, Gmeiner P, Holliday ND, Keller M..  (2020)  Red-Emitting Dibenzodiazepinone Derivatives as Fluorescent Dualsteric Probes for the Muscarinic Acetylcholine M₂ Receptor.,  63  (8): [PMID:32233403] [10.1021/acs.jmedchem.9b02172]

2. Jensen O, Brockmöller J, Dücker C..  (2021)  Identification of Novel High-Affinity Substrates of OCT1 Using Machine Learning-Guided Virtual Screening and Experimental Validation.,  64  (5.0): [PMID:33606526] [10.1021/acs.jmedchem.0c02047]

3. Gebauer L, Jensen O, Brockmöller J, Dücker C..  (2022)  Substrates and Inhibitors of the Organic Cation Transporter 3 and Comparison with OCT1 and OCT2.,  65  (18.0): [PMID:36067397] [10.1021/acs.jmedchem.2c01075]

Source

Source(1):

• Scientific Literature