N-[4-(methoxymethyl)cyclohexyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-6-carboxamide

ID: ALA5286003

Chembl Id: CHEMBL5286003

Max Phase: Preclinical

Molecular Formula: C18H24N2O3

Molecular Weight: 316.40

Names and Identifiers

Canonical SMILES:  COCC1CCC(NC(=O)c2ccc3c(c2)CCNC3=O)CC1

Standard InChI:  InChI=1S/C18H24N2O3/c1-23-11-12-2-5-15(6-3-12)20-17(21)14-4-7-16-13(10-14)8-9-19-18(16)22/h4,7,10,12,15H,2-3,5-6,8-9,11H2,1H3,(H,19,22)(H,20,21)

Standard InChI Key:  FGOLQLVGKOQINK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5286003

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 316.40

Molecular Weight (Monoisotopic): 316.1787

AlogP: 1.91

#Rotatable Bonds: 4

Polar Surface Area: 67.43

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.53

CX LogD: 1.53

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.89

Np Likeness Score: -0.34

References

1. Müller J, Klein R, Tarkhanova O, Gryniukova A, Borysko P, Merkl S, Ruf M, Neumann A, Gastreich M, Moroz YS, Klebe G, Glinca S..  (2022)  Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.,  65  (23.0): [PMID:36069712] [10.1021/acs.jmedchem.2c00813]

Source

Source(1):

• Scientific Literature