N-[4-(diethylamino)phenyl]-5-phenyl-3-propyl-triazole-4-carboxamide

ID: ALA4455490

Chembl Id: CHEMBL4455490

PubChem CID: 155524567

Max Phase: Preclinical

Molecular Formula: C22H27N5O

Molecular Weight: 377.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCn1nnc(-c2ccccc2)c1C(=O)Nc1ccc(N(CC)CC)cc1

Standard InChI:  InChI=1S/C22H27N5O/c1-4-16-27-21(20(24-25-27)17-10-8-7-9-11-17)22(28)23-18-12-14-19(15-13-18)26(5-2)6-3/h7-15H,4-6,16H2,1-3H3,(H,23,28)

Standard InChI Key:  RUEOXVNHMOBUFZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4455490

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 377.49

Molecular Weight (Monoisotopic): 377.2216

AlogP: 4.45

#Rotatable Bonds: 8

Polar Surface Area: 63.05

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.40

CX LogP: 4.77

CX LogD: 4.76

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.63

Np Likeness Score: -1.92

References

1. Jumppanen M, Kinnunen SM, Välimäki MJ, Talman V, Auno S, Bruun T, Boije Af Gennäs G, Xhaard H, Aumüller IB, Ruskoaho H, Yli-Kauhaluoma J..  (2019)  Synthesis, Identification, and Structure-Activity Relationship Analysis of GATA4 and NKX2-5 Protein-Protein Interaction Modulators.,  62  (17): [PMID:31431011] [10.1021/acs.jmedchem.9b01086]

Source

Source(1):

• Scientific Literature