4-(4-oxo-5-((1-(7-(4-oxo-2-(4-(sulfonatooxy)phenyl)quinazolin-3(4H)-yl)heptyl)-1H-1,2,3-triazol-4-yl)methoxy)-3,7-bis(sulfonatooxy)-4H-chromen-2-yl)-1,2-phenylene bis(sulfate) pentasodium

ID: ALA5270652

Chembl Id: CHEMBL5270652

Max Phase: Preclinical

Molecular Formula: C39H30N5Na5O24S5

Molecular Weight: 1118.06

Names and Identifiers

Canonical SMILES:  O=c1c(OS(=O)(=O)[O-])c(-c2ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c2)oc2cc(OS(=O)(=O)[O-])cc(OCc3cn(CCCCCCCn4c(-c5ccc(OS(=O)(=O)[O-])cc5)nc5ccccc5c4=O)nn3)c12.[Na+].[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C39H35N5O24S5.5Na/c45-35-34-32(19-27(65-70(50,51)52)20-33(34)63-36(37(35)68-73(59,60)61)24-12-15-30(66-71(53,54)55)31(18-24)67-72(56,57)58)62-22-25-21-43(42-41-25)16-6-2-1-3-7-17-44-38(40-29-9-5-4-8-28(29)39(44)46)23-10-13-26(14-11-23)64-69(47,48)49;;;;;/h4-5,8-15,18-21H,1-3,6-7,16-17,22H2,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61);;;;;/q;5*+1/p-5

Standard InChI Key:  SVRZYYCDERWWJT-UHFFFAOYSA-I

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

Calculated Properties

Molecular Weight: 1118.06

Molecular Weight (Monoisotopic): 1117.0276

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. Boothello RS, Sankaranarayanan NV, Afosah DK, Karuturi R, Al-Horani RA, Desai UR..  (2020)  Studies on fragment-based design of allosteric inhibitors of human factor XIa.,  28  (23.0): [PMID:32992249] [10.1016/j.bmc.2020.115762]

Source

Source(1):

• Scientific Literature