N-(3-chloro-5-methoxy-4-(4-nitrobenzyloxy)benzyl)-2H-tetrazol-5-amine

ID: ALA3628691

Chembl Id: CHEMBL3628691

PubChem CID: 122193685

Max Phase: Preclinical

Molecular Formula: C16H15ClN6O4

Molecular Weight: 390.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(CNc2nn[nH]n2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C16H15ClN6O4/c1-26-14-7-11(8-18-16-19-21-22-20-16)6-13(17)15(14)27-9-10-2-4-12(5-3-10)23(24)25/h2-7H,8-9H2,1H3,(H2,18,19,20,21,22)

Standard InChI Key:  QLHWIHMBBFYYLS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3628691

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 390.79

Molecular Weight (Monoisotopic): 390.0843

AlogP: 2.96

#Rotatable Bonds: 8

Polar Surface Area: 128.09

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.03

CX Basic pKa: ┄

CX LogP: 3.46

CX LogD: 2.96

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.44

Np Likeness Score: -1.50

References

1. Pallandre JR, Borg C, Rognan D, Boibessot T, Luzet V, Yesylevskyy S, Ramseyer C, Pudlo M..  (2015)  Novel aminotetrazole derivatives as selective STAT3 non-peptide inhibitors.,  103  [PMID:26352675] [10.1016/j.ejmech.2015.08.054]

Source

Source(1):

• Scientific Literature