ID: ALA5197426

Max Phase: Preclinical

Molecular Formula: C20H26BNO2

Molecular Weight: 323.25

Representations

Canonical SMILES:  CCN(CC)c1ccc(B2Oc3ccc(C(C)(C)C)cc3O2)cc1

Standard InChI:  InChI=1S/C20H26BNO2/c1-6-22(7-2)17-11-9-16(10-12-17)21-23-18-13-8-15(20(3,4)5)14-19(18)24-21/h8-14H,6-7H2,1-5H3

Standard InChI Key:  WTZHQZUIPFACAN-UHFFFAOYSA-N

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

Properties

Molecular Weight: 323.25

Molecular Weight (Monoisotopic): 323.2057

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Das BC, Adil Shareef M, Das S, Nandwana NK, Das Y, Saito M, Weiss LM..  (2022)  Boron-Containing heterocycles as promising pharmacological agents.,  63  [PMID:35453036] [10.1016/j.bmc.2022.116748]

Source

Source(1):

• Scientific Literature