(1r,4r)-4-(4-chlorophenyl)-N-(5-hydroxypyridin-2-yl)cyclohexanecarboxamide

ID: ALA5267102

Chembl Id: CHEMBL5267102

Max Phase: Preclinical

Molecular Formula: C18H19ClN2O2

Molecular Weight: 330.82

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(O)cn1)[C@H]1CC[C@H](c2ccc(Cl)cc2)CC1

Standard InChI:  InChI=1S/C18H19ClN2O2/c19-15-7-5-13(6-8-15)12-1-3-14(4-2-12)18(23)21-17-10-9-16(22)11-20-17/h5-12,14,22H,1-4H2,(H,20,21,23)/t12-,14-

Standard InChI Key:  LUTGRGXXDHJUPS-MQMHXKEQSA-N

Alternative Forms

1. Parent:

   

   ALA5267102

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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: 330.82

Molecular Weight (Monoisotopic): 330.1135

AlogP: 4.35

#Rotatable Bonds: 3

Polar Surface Area: 62.22

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.75

CX Basic pKa: 3.98

CX LogP: 4.42

CX LogD: 4.40

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.88

Np Likeness Score: -1.11

References

1. Skácel J, Slusher BS, Tsukamoto T..  (2021)  Small Molecule Inhibitors Targeting Biosynthesis of Ceramide, the Central Hub of the Sphingolipid Network.,  64  (1.0): [PMID:33395289] [10.1021/acs.jmedchem.0c01664]

Source

Source(1):

• Scientific Literature