3-(cyclopropylmethyl)-1-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yl)-5-hydroxy-4,6-dioxo-N-(1H-tetrazol-5-yl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide

ID: ALA5273869

Chembl Id: CHEMBL5273869

Max Phase: Preclinical

Molecular Formula: C28H26N8O4

Molecular Weight: 538.57

Names and Identifiers

Canonical SMILES:  O=C(Nc1nnn[nH]1)c1cn2c(c(O)c1=O)C(=O)N(CC1CC1)CN2C1c2ccccc2CCc2ccccc21

Standard InChI:  InChI=1S/C28H26N8O4/c37-24-21(26(39)29-28-30-32-33-31-28)14-35-23(25(24)38)27(40)34(13-16-9-10-16)15-36(35)22-19-7-3-1-5-17(19)11-12-18-6-2-4-8-20(18)22/h1-8,14,16,22,38H,9-13,15H2,(H2,29,30,31,32,33,39)

Standard InChI Key:  HKMJNEGCQPODMF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5273869

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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: 538.57

Molecular Weight (Monoisotopic): 538.2077

AlogP: 1.97

#Rotatable Bonds: 5

Polar Surface Area: 149.34

Molecular Species: ACID

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.88

CX Basic pKa: ┄

CX LogP: 2.54

CX LogD: 0.93

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.35

Np Likeness Score: -0.87

References

1. Taoda Y, Sato A, Toba S, Unoh Y, Kawai M, Sasaki M, Orba Y, Sawa H..  (2023)  Structure-activity relationship studies of anti-bunyaviral cap-dependent endonuclease inhibitors.,  83  [PMID:36758821] [10.1016/j.bmcl.2023.129175]

Source

Source(1):

• Scientific Literature