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

ID: ALA5281104

Chembl Id: CHEMBL5281104

Max Phase: Preclinical

Molecular Formula: C28H27N3O5

Molecular Weight: 485.54

Names and Identifiers

Canonical SMILES:  COC(=O)c1cn2c(c(O)c1=O)C(=O)N(CC1CC1)CN2C1c2ccccc2CCc2ccccc21

Standard InChI:  InChI=1S/C28H27N3O5/c1-36-28(35)22-15-30-24(26(33)25(22)32)27(34)29(14-17-10-11-17)16-31(30)23-20-8-4-2-6-18(20)12-13-19-7-3-5-9-21(19)23/h2-9,15,17,23,33H,10-14,16H2,1H3

Standard InChI Key:  HWOFXBBEWKNJTJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5281104

   ---

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: 485.54

Molecular Weight (Monoisotopic): 485.1951

AlogP: 2.99

#Rotatable Bonds: 4

Polar Surface Area: 92.08

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.21

CX Basic pKa: ┄

CX LogP: 3.54

CX LogD: 3.54

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.57

Np Likeness Score: -0.19

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