ID: ALA5290454

Max Phase: Preclinical

Molecular Formula: C42H36N5Na5O24S5

Molecular Weight: 1160.14

Representations

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(CCCCCCCCCCn4c(-c5ccc(OS(=O)(=O)[O-])cc5)nc5ccccc5c4=O)nn3)c12.[Na+].[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C42H41N5O24S5.5Na/c48-38-37-35(22-30(68-73(53,54)55)23-36(37)66-39(40(38)71-76(62,63)64)27-15-18-33(69-74(56,57)58)34(21-27)70-75(59,60)61)65-25-28-24-46(45-44-28)19-9-5-3-1-2-4-6-10-20-47-41(43-32-12-8-7-11-31(32)42(47)49)26-13-16-29(17-14-26)67-72(50,51)52;;;;;/h7-8,11-18,21-24H,1-6,9-10,19-20,25H2,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64);;;;;/q;5*+1/p-5

Standard InChI Key:  AYGZDFBLEOZTTL-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

Properties

Molecular Weight: 1160.14

Molecular Weight (Monoisotopic): 1159.0745

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