1-{[1-(4-Fluorophenyl)-5-(2-methoxyphenyl)-1H-pyrazol-3-yl]carbamoyl}cyclohexane carboxylic Acid

ID: ALA3403508

Chembl Id: CHEMBL3403508

PubChem CID: 118729841

Max Phase: Preclinical

Molecular Formula: C24H24FN3O4

Molecular Weight: 437.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1-c1cc(NC(=O)C2(C(=O)O)CCCCC2)nn1-c1ccc(F)cc1

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

Standard InChI Key:  OSBWPDIMEMXMDN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3403508

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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: 4.66

#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: 3.67

CX Basic pKa: 0.42

CX LogP: 5.30

CX LogD: 1.99

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.55

Np Likeness Score: -0.83

References

1. 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