3-(cyclohexylmethyl)-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-carboxylic acid

ID: ALA5287594

Chembl Id: CHEMBL5287594

Max Phase: Preclinical

Molecular Formula: C30H31N3O5

Molecular Weight: 513.59

Names and Identifiers

Canonical SMILES:  O=C(O)c1cn2c(c(O)c1=O)C(=O)N(CC1CCCCC1)CN2C1c2ccccc2CCc2ccccc21

Standard InChI:  InChI=1S/C30H31N3O5/c34-27-24(30(37)38)17-32-26(28(27)35)29(36)31(16-19-8-2-1-3-9-19)18-33(32)25-22-12-6-4-10-20(22)14-15-21-11-5-7-13-23(21)25/h4-7,10-13,17,19,25,35H,1-3,8-9,14-16,18H2,(H,37,38)

Standard InChI Key:  FVGUZPDYZYHJAX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5287594

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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: 513.59

Molecular Weight (Monoisotopic): 513.2264

AlogP: 4.07

#Rotatable Bonds: 4

Polar Surface Area: 103.08

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.64

CX Basic pKa: ┄

CX LogP: 4.50

CX LogD: 1.17

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.55

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