3-((4-(3-(1H-imidazol-4-yl)propyl)-5-(3-bromobenzyl)-4H-1,2,4-triazol-3-yl)methyl)-6-fluoro-1H-indole

ID: ALA5190457

Chembl Id: CHEMBL5190457

PubChem CID: 142471848

Max Phase: Preclinical

Molecular Formula: C24H22BrFN6

Molecular Weight: 493.38

Names and Identifiers

Canonical SMILES:  Fc1ccc2c(Cc3nnc(Cc4cccc(Br)c4)n3CCCc3c[nH]cn3)c[nH]c2c1

Standard InChI:  InChI=1S/C24H22BrFN6/c25-18-4-1-3-16(9-18)10-23-30-31-24(32(23)8-2-5-20-14-27-15-29-20)11-17-13-28-22-12-19(26)6-7-21(17)22/h1,3-4,6-7,9,12-15,28H,2,5,8,10-11H2,(H,27,29)

Standard InChI Key:  RDBYFPGWORQRTN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5190457

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 493.38

Molecular Weight (Monoisotopic): 492.1073

AlogP: 5.20

#Rotatable Bonds: 8

Polar Surface Area: 75.18

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.74

CX LogP: 4.26

CX LogD: 4.18

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.31

Np Likeness Score: -1.17

References

1. Neumann WL, Sandoval KE, Mobayen S, Minaeian M, Kukielski SG, Srabony KN, Frare R, Slater O, Farr SA, Niehoff ML, Hospital A, Kontoyianni M, Crider AM, Witt KA..  (2021)  Synthesis and structure-activity relationships of 3,4,5-trisubstituted-1,2,4-triazoles: high affinity and selective somatostatin receptor-4 agonists for Alzheimer's disease treatment.,  12  (8.0): [PMID:34458738] [10.1039/D1MD00044F]

Source

Source(1):

• Scientific Literature