ID: ALA4540122

Max Phase: Preclinical

Molecular Formula: C21H20BCl2N3O3S

Molecular Weight: 476.19

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1N=C(N2CCN(Cc3cccc(B(O)O)c3)CC2)S/C1=C\c1ccc(Cl)c(Cl)c1

Standard InChI:  InChI=1S/C21H20BCl2N3O3S/c23-17-5-4-14(11-18(17)24)12-19-20(28)25-21(31-19)27-8-6-26(7-9-27)13-15-2-1-3-16(10-15)22(29)30/h1-5,10-12,29-30H,6-9,13H2/b19-12-

Standard InChI Key:  ZCKGWOBAJNWRNC-UNOMPAQXSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 476.19

Molecular Weight (Monoisotopic): 475.0695

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. Kawaguchi M, Okabe T, Okudaira S, Hama K, Kano K, Nishimasu H, Nakagawa H, Ishitani R, Kojima H, Nureki O, Aoki J, Nagano T..  (2020)  Identification of Potent In Vivo Autotaxin Inhibitors that Bind to Both Hydrophobic Pockets and Channels in the Catalytic Domain.,  63  (6): [PMID:32134652] [10.1021/acs.jmedchem.9b01967]

2. 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