ID: ALA5200108

Max Phase: Preclinical

Molecular Formula: C18H19BN4O

Molecular Weight: 318.19

Representations

Canonical SMILES:  O=C(Cc1ccc(B2C=CC=CN2)cc1)Nc1cc(C2CC2)[nH]n1

Standard InChI:  InChI=1S/C18H19BN4O/c24-18(21-17-12-16(22-23-17)14-5-6-14)11-13-3-7-15(8-4-13)19-9-1-2-10-20-19/h1-4,7-10,12,14,20H,5-6,11H2,(H2,21,22,23,24)

Standard InChI Key:  VKFYQLQUQJGLMV-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: 318.19

Molecular Weight (Monoisotopic): 318.1652

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]

2. Subbaiah MAM, Meanwell NA..  (2021)  Bioisosteres of the Phenyl Ring: Recent Strategic Applications in Lead Optimization and Drug Design.,  64  (19.0): [PMID:34591488] [10.1021/acs.jmedchem.1c01215]

Source

Source(1):

• Scientific Literature