3-(2-(diethylamino)ethyl)-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: ALA5270137

Chembl Id: CHEMBL5270137

Max Phase: Preclinical

Molecular Formula: C29H32N4O5

Molecular Weight: 516.60

Names and Identifiers

Canonical SMILES:  CCN(CC)CCN1CN(C2c3ccccc3CCc3ccccc32)n2cc(C(=O)O)c(=O)c(O)c2C1=O

Standard InChI:  InChI=1S/C29H32N4O5/c1-3-30(4-2)15-16-31-18-33(32-17-23(29(37)38)26(34)27(35)25(32)28(31)36)24-21-11-7-5-9-19(21)13-14-20-10-6-8-12-22(20)24/h5-12,17,24,35H,3-4,13-16,18H2,1-2H3,(H,37,38)

Standard InChI Key:  RWQOMWLXYPLFCV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5270137

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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: 516.60

Molecular Weight (Monoisotopic): 516.2373

AlogP: 2.83

#Rotatable Bonds: 7

Polar Surface Area: 106.32

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.40

CX Basic pKa: 8.31

CX LogP: 0.38

CX LogD: 0.35

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.50

Np Likeness Score: -0.34

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