4-(4-(3-((1H-indol-3-yl)methyl)-5-phenyl-1,2,4-triazin-6-yl)benzyl)morpholine

ID: ALA5180818

Chembl Id: CHEMBL5180818

PubChem CID: 164887573

Max Phase: Preclinical

Molecular Formula: C29H27N5O

Molecular Weight: 461.57

Names and Identifiers

Canonical SMILES:  c1ccc(-c2nc(Cc3c[nH]c4ccccc34)nnc2-c2ccc(CN3CCOCC3)cc2)cc1

Standard InChI:  InChI=1S/C29H27N5O/c1-2-6-22(7-3-1)28-29(23-12-10-21(11-13-23)20-34-14-16-35-17-15-34)33-32-27(31-28)18-24-19-30-26-9-5-4-8-25(24)26/h1-13,19,30H,14-18,20H2

Standard InChI Key:  XGBKJLWLVCHTCR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5180818

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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: 461.57

Molecular Weight (Monoisotopic): 461.2216

AlogP: 5.11

#Rotatable Bonds: 6

Polar Surface Area: 66.93

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.02

CX LogP: 5.07

CX LogD: 4.92

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: -1.03

References

1. Mahindra A, Jenkins L, Marsango S, Huggett M, Huggett M, Robinson L, Gillespie J, Rajamanickam M, Morrison A, McElroy S, Tikhonova IG, Milligan G, Jamieson AG..  (2022)  Investigating the Structure-Activity Relationship of 1,2,4-Triazine G-Protein-Coupled Receptor 84 (GPR84) Antagonists.,  65  (16.0): [PMID:35948061] [10.1021/acs.jmedchem.2c00804]

Source

Source(1):

• Scientific Literature