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

ID: ALA5276094

Chembl Id: CHEMBL5276094

Max Phase: Preclinical

Molecular Formula: C27H26N4O5

Molecular Weight: 486.53

Names and Identifiers

Canonical SMILES:  O=C(NO)c1cn2c(c(O)c1=O)C(=O)N(CC1CC1)CN2C1c2ccccc2CCc2ccccc21

Standard InChI:  InChI=1S/C27H26N4O5/c32-24-21(26(34)28-36)14-30-23(25(24)33)27(35)29(13-16-9-10-16)15-31(30)22-19-7-3-1-5-17(19)11-12-18-6-2-4-8-20(18)22/h1-8,14,16,22,33,36H,9-13,15H2,(H,28,34)

Standard InChI Key:  QAMDJMXLLYWSLZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5276094

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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: 486.53

Molecular Weight (Monoisotopic): 486.1903

AlogP: 2.32

#Rotatable Bonds: 4

Polar Surface Area: 115.11

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.80

CX Basic pKa: ┄

CX LogP: 2.35

CX LogD: 2.34

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.39

Np Likeness Score: -0.30

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