ID: ALA5285595

Max Phase: Preclinical

Molecular Formula: C36H32N4Na2O10S2

Molecular Weight: 746.82

Representations

Canonical SMILES:  O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)[O-])cc2)n1CCCCCCCCn1c(-c2ccc(OS(=O)(=O)[O-])cc2)nc2ccccc2c1=O.[Na+].[Na+]

Standard InChI:  InChI=1S/C36H34N4O10S2.2Na/c41-35-29-11-5-7-13-31(29)37-33(25-15-19-27(20-16-25)49-51(43,44)45)39(35)23-9-3-1-2-4-10-24-40-34(38-32-14-8-6-12-30(32)36(40)42)26-17-21-28(22-18-26)50-52(46,47)48;;/h5-8,11-22H,1-4,9-10,23-24H2,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2

Standard InChI Key:  MTPNICAVQWHUMX-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: 746.82

Molecular Weight (Monoisotopic): 746.1716

AlogP: 5.84

#Rotatable Bonds: 15

Polar Surface Area: 196.98

Molecular Species: ACID

HBA: 12

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -2.81

CX Basic pKa: 4.83

CX LogP: 7.06

CX LogD: 2.06

Aromatic Rings: 6

Heavy Atoms: 52

QED Weighted: 0.09

Np Likeness Score: -0.31

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