ID: ALA5267635

Max Phase: Preclinical

Molecular Formula: C36H32N4Na2O12S2

Molecular Weight: 778.82

Representations

Canonical SMILES:  COc1ccc2nc(-c3ccc(OS(=O)(=O)[O-])cc3)n(CCCCCCn3c(-c4ccc(OS(=O)(=O)[O-])cc4)nc4ccc(OC)cc4c3=O)c(=O)c2c1.[Na+].[Na+]

Standard InChI:  InChI=1S/C36H34N4O12S2.2Na/c1-49-27-15-17-31-29(21-27)35(41)39(33(37-31)23-7-11-25(12-8-23)51-53(43,44)45)19-5-3-4-6-20-40-34(24-9-13-26(14-10-24)52-54(46,47)48)38-32-18-16-28(50-2)22-30(32)36(40)42;;/h7-18,21-22H,3-6,19-20H2,1-2H3,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2

Standard InChI Key:  SZIOPIVGAAVZEV-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: 778.82

Molecular Weight (Monoisotopic): 778.1615

AlogP: 5.08

#Rotatable Bonds: 15

Polar Surface Area: 215.44

Molecular Species: ACID

HBA: 14

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -2.81

CX Basic pKa: 5.38

CX LogP: 5.86

CX LogD: 1.49

Aromatic Rings: 6

Heavy Atoms: 54

QED Weighted: 0.10

Np Likeness Score: -0.29

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