ID: ALA4435327

Max Phase: Preclinical

Molecular Formula: C40H32N5Na5O24S5

Molecular Weight: 1132.08

Molecule Type: Unknown

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(CCCCCCCCn4c(-c5ccc(OS(=O)(=O)[O-])cc5)nc5ccccc5c4=O)nn3)c12.[Na+].[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C40H37N5O24S5.5Na/c46-36-35-33(20-28(66-71(51,52)53)21-34(35)64-37(38(36)69-74(60,61)62)25-13-16-31(67-72(54,55)56)32(19-25)68-73(57,58)59)63-23-26-22-44(43-42-26)17-7-3-1-2-4-8-18-45-39(41-30-10-6-5-9-29(30)40(45)47)24-11-14-27(15-12-24)65-70(48,49)50;;;;;/h5-6,9-16,19-22H,1-4,7-8,17-18,23H2,(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62);;;;;/q;5*+1/p-5

Standard InChI Key:  KUEOITDOISMABR-UHFFFAOYSA-I

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: 1132.08

Molecular Weight (Monoisotopic): 1131.0432

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. Steinmetzer T, Pilgram O, Wenzel BM, Wiedemeyer SJA..  (2020)  Fibrinolysis Inhibitors: Potential Drugs for the Treatment and Prevention of Bleeding.,  63  (4): [PMID:31658420] [10.1021/acs.jmedchem.9b01060]

2. 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