ID: ALA5268824

Max Phase: Preclinical

Molecular Formula: C36H24N4Na2O10S2

Molecular Weight: 738.76

Representations

Canonical SMILES:  O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)[O-])cc2)n1Cc1ccccc1Cn1c(-c2ccc(OS(=O)(=O)[O-])cc2)nc2ccccc2c1=O.[Na+].[Na+]

Standard InChI:  InChI=1S/C36H26N4O10S2.2Na/c41-35-29-9-3-5-11-31(29)37-33(23-13-17-27(18-14-23)49-51(43,44)45)39(35)21-25-7-1-2-8-26(25)22-40-34(38-32-12-6-4-10-30(32)36(40)42)24-15-19-28(20-16-24)50-52(46,47)48;;/h1-20H,21-22H2,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2

Standard InChI Key:  JJTLZAWQFDWBSV-UHFFFAOYSA-L

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: 738.76

Molecular Weight (Monoisotopic): 738.1090

AlogP: 4.90

#Rotatable Bonds: 10

Polar Surface Area: 196.98

Molecular Species: ACID

HBA: 12

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -2.79

CX Basic pKa: 4.68

CX LogP: 6.36

CX LogD: 1.23

Aromatic Rings: 7

Heavy Atoms: 52

QED Weighted: 0.18

Np Likeness Score: -0.37

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