ID: ALA5283658

Max Phase: Preclinical

Molecular Formula: C32H22N4Na2O10S2

Molecular Weight: 688.70

Representations

Canonical SMILES:  O=c1c2ccccc2nc(-c2cccc(OS(=O)(=O)[O-])c2)n1C/C=C/Cn1c(-c2cccc(OS(=O)(=O)[O-])c2)nc2ccccc2c1=O.[Na+].[Na+]

Standard InChI:  InChI=1S/C32H24N4O10S2.2Na/c37-31-25-13-1-3-15-27(25)33-29(21-9-7-11-23(19-21)45-47(39,40)41)35(31)17-5-6-18-36-30(34-28-16-4-2-14-26(28)32(36)38)22-10-8-12-24(20-22)46-48(42,43)44;;/h1-16,19-20H,17-18H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/b6-5+;;

Standard InChI Key:  DIGLFDRZDJJMMB-TXOOBNKBSA-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: 688.70

Molecular Weight (Monoisotopic): 688.0934

AlogP: 4.06

#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: -2.63

CX Basic pKa: 4.45

CX LogP: 5.24

CX LogD: -0.02

Aromatic Rings: 6

Heavy Atoms: 48

QED Weighted: 0.15

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