(2S)-({[1-(7-Chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-1H-pyrazol-3-yl]methyl}amino)(cyclohexyl)ethanoic acid

ID: ALA3403504

Chembl Id: CHEMBL3403504

PubChem CID: 118729837

Max Phase: Preclinical

Molecular Formula: C29H31ClN4O4

Molecular Weight: 535.04

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(OC)c1-c1cc(CN[C@H](C(=O)O)C2CCCCC2)nn1-c1ccnc2cc(Cl)ccc12

Standard InChI:  InChI=1S/C29H31ClN4O4/c1-37-25-9-6-10-26(38-2)27(25)24-16-20(17-32-28(29(35)36)18-7-4-3-5-8-18)33-34(24)23-13-14-31-22-15-19(30)11-12-21(22)23/h6,9-16,18,28,32H,3-5,7-8,17H2,1-2H3,(H,35,36)/t28-/m0/s1

Standard InChI Key:  UCPIZCJXHXRCNC-NDEPHWFRSA-N

Alternative Forms

1. Parent:

   

   ALA3403504

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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: 535.04

Molecular Weight (Monoisotopic): 534.2034

AlogP: 5.88

#Rotatable Bonds: 9

Polar Surface Area: 98.50

Molecular Species: ZWITTERION

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.44

CX Basic pKa: 8.63

CX LogP: 3.03

CX LogD: 3.02

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.28

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