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

ID: ALA5180116

Chembl Id: CHEMBL5180116

PubChem CID: 142471733

Max Phase: Preclinical

Molecular Formula: C22H27FN6

Molecular Weight: 394.50

Names and Identifiers

Canonical SMILES:  CC(C)(C)Cc1nnc(Cc2c[nH]c3cc(F)ccc23)n1CCCc1c[nH]cn1

Standard InChI:  InChI=1S/C22H27FN6/c1-22(2,3)11-21-28-27-20(29(21)8-4-5-17-13-24-14-26-17)9-15-12-25-19-10-16(23)6-7-18(15)19/h6-7,10,12-14,25H,4-5,8-9,11H2,1-3H3,(H,24,26)

Standard InChI Key:  BMDUPTCQDDHGDE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5180116

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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: 394.50

Molecular Weight (Monoisotopic): 394.2281

AlogP: 4.43

#Rotatable Bonds: 7

Polar Surface Area: 75.18

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.74

CX LogP: 3.39

CX LogD: 3.31

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.49

Np Likeness Score: -1.04

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