ID: ALA5266101

Max Phase: Preclinical

Molecular Formula: C23H24BCl2N3O5

Molecular Weight: 504.18

Representations

Canonical SMILES:  O=C(OCc1cc(Cl)cc(Cl)c1)N1CCN(C2CN(C(=O)c3ccc4c(c3)B(O)OC4)C2)CC1

Standard InChI:  InChI=1S/C23H24BCl2N3O5/c25-18-7-15(8-19(26)10-18)13-33-23(31)28-5-3-27(4-6-28)20-11-29(12-20)22(30)16-1-2-17-14-34-24(32)21(17)9-16/h1-2,7-10,20,32H,3-6,11-14H2

Standard InChI Key:  PSAPYVMRXXTWPF-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: 504.18

Molecular Weight (Monoisotopic): 503.1186

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. Xiao YC, Yu JL, Dai QQ, Li G, Li GB..  (2021)  Targeting Metalloenzymes by Boron-Containing Metal-Binding Pharmacophores.,  64  (24.0): [PMID:34875836] [10.1021/acs.jmedchem.1c01691]

Source

Source(1):

• Scientific Literature