ID: ALA5196449

Max Phase: Preclinical

Molecular Formula: C35H52BF3KNO4

Molecular Weight: 618.61

Representations

Canonical SMILES:  C[C@H](CCC(=O)N1CCC(Oc2ccc([B-](F)(F)F)cc2)CC1)[C@H]1CC[C@H]2C3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.[K+]

Standard InChI:  InChI=1S/C35H52BF3NO4.K/c1-22(4-11-32(43)40-18-14-27(15-19-40)44-26-7-5-24(6-8-26)36(37,38)39)28-9-10-29-33-30(13-17-35(28,29)3)34(2)16-12-25(41)20-23(34)21-31(33)42;/h5-8,22-23,25,27-31,33,41-42H,4,9-21H2,1-3H3;/q-1;+1/t22-,23+,25-,28-,29+,30+,31+,33?,34+,35-;/m1./s1

Standard InChI Key:  AKFCAUGATVEMIM-XFANABPOSA-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: 618.61

Molecular Weight (Monoisotopic): 618.3947

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. Clark JM, Salgado-Polo F, Macdonald SJF, Barrett TN, Perrakis A, Jamieson C..  (2022)  Structure-Based Design of a Novel Class of Autotaxin Inhibitors Based on Endogenous Allosteric Modulators.,  65  (8.0): [PMID:35440138] [10.1021/acs.jmedchem.2c00368]

Source

Source(1):

• Scientific Literature