1-{[5-(2,6-Dimethoxyphenyl)-1-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamoyl}cyclohexane-carboxylic Acid

ID: ALA3403507

Chembl Id: CHEMBL3403507

PubChem CID: 118729840

Max Phase: Preclinical

Molecular Formula: C25H26FN3O5

Molecular Weight: 467.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(OC)c1-c1cc(NC(=O)C2(C(=O)O)CCCCC2)nn1-c1ccc(F)cc1

Standard InChI:  InChI=1S/C25H26FN3O5/c1-33-19-7-6-8-20(34-2)22(19)18-15-21(28-29(18)17-11-9-16(26)10-12-17)27-23(30)25(24(31)32)13-4-3-5-14-25/h6-12,15H,3-5,13-14H2,1-2H3,(H,31,32)(H,27,28,30)

Standard InChI Key:  UBRHIGGSOKDXRB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3403507

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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: 467.50

Molecular Weight (Monoisotopic): 467.1856

AlogP: 4.67

#Rotatable Bonds: 7

Polar Surface Area: 102.68

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.50

CX Basic pKa: 0.24

CX LogP: 5.15

CX LogD: 1.77

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.49

Np Likeness Score: -0.68

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