ID: ALA5182784

Max Phase: Preclinical

Molecular Formula: C20H21BN4O5

Molecular Weight: 408.22

Representations

Canonical SMILES:  COC(=O)Nc1nc2cc(C(=O)NCc3ccc4c(c3)B(O)OC4(C)C)ccc2[nH]1

Standard InChI:  InChI=1S/C20H21BN4O5/c1-20(2)13-6-4-11(8-14(13)21(28)30-20)10-22-17(26)12-5-7-15-16(9-12)24-18(23-15)25-19(27)29-3/h4-9,28H,10H2,1-3H3,(H,22,26)(H2,23,24,25,27)

Standard InChI Key:  LYMLHCYTIILYHT-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: 408.22

Molecular Weight (Monoisotopic): 408.1605

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