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

ID: ALA5172814

Chembl Id: CHEMBL5172814

PubChem CID: 168274800

Max Phase: Preclinical

Molecular Formula: C25H25FN6O2S

Molecular Weight: 492.58

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1cccc(Cc2nnc(Cc3c[nH]c4cc(F)ccc34)n2CCCc2c[nH]cn2)c1

Standard InChI:  InChI=1S/C25H25FN6O2S/c1-35(33,34)21-6-2-4-17(10-21)11-24-30-31-25(32(24)9-3-5-20-15-27-16-29-20)12-18-14-28-23-13-19(26)7-8-22(18)23/h2,4,6-8,10,13-16,28H,3,5,9,11-12H2,1H3,(H,27,29)

Standard InChI Key:  UROWFMUIRALGKF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5172814

   ---

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: 492.58

Molecular Weight (Monoisotopic): 492.1744

AlogP: 3.84

#Rotatable Bonds: 9

Polar Surface Area: 109.32

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.74

CX LogP: 2.33

CX LogD: 2.25

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.32

Np Likeness Score: -1.35

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