4-(3-((1H-indol-3-yl)methyl)-5-phenyl-1,2,4-triazin-6-yl)-N-(2-hydroxyethyl)benzamide

ID: ALA5194648

Chembl Id: CHEMBL5194648

PubChem CID: 168285407

Max Phase: Preclinical

Molecular Formula: C27H23N5O2

Molecular Weight: 449.51

Names and Identifiers

Canonical SMILES:  O=C(NCCO)c1ccc(-c2nnc(Cc3c[nH]c4ccccc34)nc2-c2ccccc2)cc1

Standard InChI:  InChI=1S/C27H23N5O2/c33-15-14-28-27(34)20-12-10-19(11-13-20)26-25(18-6-2-1-3-7-18)30-24(31-32-26)16-21-17-29-23-9-5-4-8-22(21)23/h1-13,17,29,33H,14-16H2,(H,28,34)

Standard InChI Key:  RVQCPGWNSUEACM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5194648

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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: 449.51

Molecular Weight (Monoisotopic): 449.1852

AlogP: 4.00

#Rotatable Bonds: 7

Polar Surface Area: 103.79

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.10

CX LogP: 3.75

CX LogD: 3.75

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.35

Np Likeness Score: -0.75

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