N-(4-chlorobenzyl)-1-(2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl)piperidin-4-amine

ID: ALA4861727

Chembl Id: CHEMBL4861727

PubChem CID: 154685085

Max Phase: Preclinical

Molecular Formula: C23H27ClN4O

Molecular Weight: 410.95

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2nccc(CCN3CCC(NCc4ccc(Cl)cc4)CC3)c2n1

Standard InChI:  InChI=1S/C23H27ClN4O/c1-29-22-7-6-21-23(27-22)18(8-12-25-21)9-13-28-14-10-20(11-15-28)26-16-17-2-4-19(24)5-3-17/h2-8,12,20,26H,9-11,13-16H2,1H3

Standard InChI Key:  MLGPJPYFHAIWJL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4861727

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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: 410.95

Molecular Weight (Monoisotopic): 410.1873

AlogP: 4.09

#Rotatable Bonds: 7

Polar Surface Area: 50.28

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.37

CX LogP: 3.94

CX LogD: 1.89

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.64

Np Likeness Score: -1.31

References

1. Kokot M, Weiss M, Zdovc I, Hrast M, Anderluh M, Minovski N..  (2021)  Structurally Optimized Potent Dual-Targeting NBTI Antibacterials with an Enhanced Bifurcated Halogen-Bonding Propensity.,  12  (9.0): [PMID:34527181] [10.1021/acsmedchemlett.1c00345]

Source

Source(1):

• Scientific Literature