4-(4-oxo-5-((1-(9-(4-oxo-2-(4-(sulfonatooxy)phenyl)quinazolin-3(4H)-yl)nonyl)-1H-1,2,3-triazol-4-yl)methoxy)-3,7-bis(sulfonatooxy)-4H-chromen-2-yl)-1,2-phenylene bis(sulfate) pentasodium

ID: ALA5279853

Chembl Id: CHEMBL5279853

Max Phase: Preclinical

Molecular Formula: C41H34N5Na5O24S5

Molecular Weight: 1146.11

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(CCCCCCCCCn4c(-c5ccc(OS(=O)(=O)[O-])cc5)nc5ccccc5c4=O)nn3)c12.[Na+].[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C41H39N5O24S5.5Na/c47-37-36-34(21-29(67-72(52,53)54)22-35(36)65-38(39(37)70-75(61,62)63)26-14-17-32(68-73(55,56)57)33(20-26)69-74(58,59)60)64-24-27-23-45(44-43-27)18-8-4-2-1-3-5-9-19-46-40(42-31-11-7-6-10-30(31)41(46)48)25-12-15-28(16-13-25)66-71(49,50)51;;;;;/h6-7,10-17,20-23H,1-5,8-9,18-19,24H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63);;;;;/q;5*+1/p-5

Standard InChI Key:  GCIJXGLMADYSTI-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: 1146.11

Molecular Weight (Monoisotopic): 1145.0589

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