4-[2-[4-[[[(1-Isopropyl-1H-indazol-3-yl)carbonyl]amino]methyl]-1-piperidinyl]ethyl]benzoic Acid

ID: ALA2179707

Chembl Id: CHEMBL2179707

PubChem CID: 68490431

Max Phase: Preclinical

Molecular Formula: C26H32N4O3

Molecular Weight: 448.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)n1nc(C(=O)NCC2CCN(CCc3ccc(C(=O)O)cc3)CC2)c2ccccc21

Standard InChI:  InChI=1S/C26H32N4O3/c1-18(2)30-23-6-4-3-5-22(23)24(28-30)25(31)27-17-20-12-15-29(16-13-20)14-11-19-7-9-21(10-8-19)26(32)33/h3-10,18,20H,11-17H2,1-2H3,(H,27,31)(H,32,33)

Standard InChI Key:  IIDIAHIVYVSCHD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2179707

   4-[2-[4-[[(1-Propan-2-ylindazole-3-carbonyl)amino]methyl]piperidin-1-yl]ethyl]benzoic 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: 448.57

Molecular Weight (Monoisotopic): 448.2474

AlogP: 4.00

#Rotatable Bonds: 8

Polar Surface Area: 87.46

Molecular Species: ZWITTERION

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.91

CX Basic pKa: 9.28

CX LogP: 1.08

CX LogD: 1.08

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.54

Np Likeness Score: -1.13

References

1. Furlotti G, Alisi MA, Apicella C, Capezzone de Joannon A, Cazzolla N, Costi R, Cuzzucoli Crucitti G, Garrone B, Iacovo A, Magarò G, Mangano G, Miele G, Ombrato R, Pescatori L, Polenzani L, Rosi F, Vitiello M, Di Santo R..  (2012)  Discovery and pharmacological profile of new 1H-indazole-3-carboxamide and 2H-pyrrolo[3,4-c]quinoline derivatives as selective serotonin 4 receptor ligands.,  55  (22): [PMID:23043420] [10.1021/jm300573d]

Source

Source(1):

• Scientific Literature