1-({[1-(4-fluorophenyl)-5-(2-methoxyphenyl)-1H-pyrazol-3-yl]carbonyl}amino)cyclohexane carboxylic acid

ID: ALA3290106

Chembl Id: CHEMBL3290106

PubChem CID: 90644399

Max Phase: Preclinical

Molecular Formula: C24H24FN3O4

Molecular Weight: 437.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1-c1cc(C(=O)NC2(C(=O)O)CCCCC2)nn1-c1ccc(F)cc1

Standard InChI:  InChI=1S/C24H24FN3O4/c1-32-21-8-4-3-7-18(21)20-15-19(27-28(20)17-11-9-16(25)10-12-17)22(29)26-24(23(30)31)13-5-2-6-14-24/h3-4,7-12,15H,2,5-6,13-14H2,1H3,(H,26,29)(H,30,31)

Standard InChI Key:  FNMJXTBTWXLVJG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3290106

   1-[[1-(4-Fluorophenyl)-5-(2-methoxyphenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid

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: 437.47

Molecular Weight (Monoisotopic): 437.1751

AlogP: 4.20

#Rotatable Bonds: 6

Polar Surface Area: 93.45

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.36

CX Basic pKa: ┄

CX LogP: 4.58

CX LogD: 1.16

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.60

Np Likeness Score: -1.18

References

1. Thomas JB, Giddings AM, Wiethe RW, Olepu S, Warner KR, Sarret P, Gendron L, Longpre JM, Zhang Y, Runyon SP, Gilmour BP..  (2014)  Identification of 1-({[1-(4-fluorophenyl)-5-(2-methoxyphenyl)-1H-pyrazol-3-yl]carbonyl}amino)cyclohexane carboxylic acid as a selective nonpeptide neurotensin receptor type 2 compound.,  57  (12): [PMID:24856674] [10.1021/jm5003843]

2. Thomas JB, Giddings AM, Olepu S, Wiethe RW, Warner KR, Sarret P, Longpre JM, Runyon SP, Gilmour BP..  (2015)  The amide linker in nonpeptide neurotensin receptor ligands plays a key role in calcium signaling at the neurotensin receptor type 2.,  25  (10): [PMID:25881832] [10.1016/j.bmcl.2015.03.083]

Source

Source(1):

• Scientific Literature