methyl 4-((5-(3-(trifluoromethoxy)phenyl)-1H-tetrazol-1-yl)methylamino)-1,2,5-oxadiazole-3-carboxylate

ID: ALA4438181

Chembl Id: CHEMBL4438181

PubChem CID: 154930014

Max Phase: Preclinical

Molecular Formula: C13H10F3N7O4

Molecular Weight: 385.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)c1nonc1NCn1nnnc1-c1cccc(OC(F)(F)F)c1

Standard InChI:  InChI=1S/C13H10F3N7O4/c1-25-12(24)9-10(20-27-19-9)17-6-23-11(18-21-22-23)7-3-2-4-8(5-7)26-13(14,15)16/h2-5H,6H2,1H3,(H,17,20)

Standard InChI Key:  CQVMWIUKEQARPM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4438181

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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: 385.26

Molecular Weight (Monoisotopic): 385.0746

AlogP: 1.48

#Rotatable Bonds: 6

Polar Surface Area: 130.08

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.17

CX Basic pKa: ┄

CX LogP: 3.22

CX LogD: 3.02

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.62

Np Likeness Score: -2.03

References

1. Bosc D, Camberlein V, Gealageas R, Castillo-Aguilera O, Deprez B, Deprez-Poulain R..  (2020)  Kinetic Target-Guided Synthesis: Reaching the Age of Maturity.,  63  (8): [PMID:31820982] [10.1021/acs.jmedchem.9b01183]

Source

Source(1):

• Scientific Literature