4-methoxy-N-(2-(2-(4-methoxypyridin-3-yl)-2H-tetrazol-5-yl)phenyl)benzamide

ID: ALA5218863

Chembl Id: CHEMBL5218863

PubChem CID: 168298308

Max Phase: Preclinical

Molecular Formula: C21H18N6O3

Molecular Weight: 402.41

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)Nc2ccccc2-c2nnn(-c3cnccc3OC)n2)cc1

Standard InChI:  InChI=1S/C21H18N6O3/c1-29-15-9-7-14(8-10-15)21(28)23-17-6-4-3-5-16(17)20-24-26-27(25-20)18-13-22-12-11-19(18)30-2/h3-13H,1-2H3,(H,23,28)

Standard InChI Key:  BQNNSQDTGKIUCY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5218863

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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: 402.41

Molecular Weight (Monoisotopic): 402.1440

AlogP: 2.99

#Rotatable Bonds: 6

Polar Surface Area: 104.05

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.85

CX LogP: 3.13

CX LogD: 3.12

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.53

Np Likeness Score: -1.56

References

1. Moinul M, Amin SA, Jha T, Gayen S..  (2022)  Updated chemical scaffolds of ABCG2 inhibitors and their structure-inhibition relationships for future development.,  241  [PMID:35944339] [10.1016/j.ejmech.2022.114628]

Source

Source(1):

• Scientific Literature