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

ID: ALA5269625

Chembl Id: CHEMBL5269625

Max Phase: Preclinical

Molecular Formula: C28H29N3O5

Molecular Weight: 487.56

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(c1)C(N1CN(C(C)C)C(=O)c3c(O)c(=O)c(C(=O)O)cn31)c1cc(C)ccc1CC2

Standard InChI:  InChI=1S/C28H29N3O5/c1-15(2)29-14-31(30-13-22(28(35)36)25(32)26(33)24(30)27(29)34)23-20-11-16(3)5-7-18(20)9-10-19-8-6-17(4)12-21(19)23/h5-8,11-13,15,23,33H,9-10,14H2,1-4H3,(H,35,36)

Standard InChI Key:  JRIKCCYBUWDRPI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5269625

   ---

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: 487.56

Molecular Weight (Monoisotopic): 487.2107

AlogP: 3.52

#Rotatable Bonds: 3

Polar Surface Area: 103.08

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.70

CX Basic pKa: 0.14

CX LogP: 4.18

CX LogD: 0.88

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.59

Np Likeness Score: -0.13

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