3-((3-ethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)amino)benzoic acid

ID: ALA5288859

Chembl Id: CHEMBL5288859

Max Phase: Preclinical

Molecular Formula: C18H15N5O2

Molecular Weight: 333.35

Names and Identifiers

Canonical SMILES:  CCc1nnc2c3ccccc3nc(Nc3cccc(C(=O)O)c3)n12

Standard InChI:  InChI=1S/C18H15N5O2/c1-2-15-21-22-16-13-8-3-4-9-14(13)20-18(23(15)16)19-12-7-5-6-11(10-12)17(24)25/h3-10H,2H2,1H3,(H,19,20)(H,24,25)

Standard InChI Key:  INDKHRIZOIEPIG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5288859

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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: 333.35

Molecular Weight (Monoisotopic): 333.1226

AlogP: 3.28

#Rotatable Bonds: 4

Polar Surface Area: 92.41

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.74

CX Basic pKa: 1.89

CX LogP: 2.58

CX LogD: -0.03

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.60

Np Likeness Score: -1.50

References

1. Nadur NF, de Azevedo LL, Caruso L, Graebin CS, Lacerda RB, Kümmerle AE..  (2021)  The long and winding road of designing phosphodiesterase inhibitors for the treatment of heart failure.,  212  [PMID:33412421] [10.1016/j.ejmech.2020.113123]

Source

Source(1):

• Scientific Literature