ID: ALA5272609

Max Phase: Preclinical

Molecular Formula: C33H26N4Na2O10S2

Molecular Weight: 704.74

Representations

Canonical SMILES:  O=c1c2ccccc2nc(-c2cccc(OS(=O)(=O)[O-])c2)n1CCCCCn1c(-c2cccc(OS(=O)(=O)[O-])c2)nc2ccccc2c1=O.[Na+].[Na+]

Standard InChI:  InChI=1S/C33H28N4O10S2.2Na/c38-32-26-14-2-4-16-28(26)34-30(22-10-8-12-24(20-22)46-48(40,41)42)36(32)18-6-1-7-19-37-31(35-29-17-5-3-15-27(29)33(37)39)23-11-9-13-25(21-23)47-49(43,44)45;;/h2-5,8-17,20-21H,1,6-7,18-19H2,(H,40,41,42)(H,43,44,45);;/q;2*+1/p-2

Standard InChI Key:  ICHYXXOOYMWIEJ-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: 704.74

Molecular Weight (Monoisotopic): 704.1247

AlogP: 4.67

#Rotatable Bonds: 12

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: -2.63

CX Basic pKa: 4.39

CX LogP: 5.73

CX LogD: 0.45

Aromatic Rings: 6

Heavy Atoms: 49

QED Weighted: 0.13

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