ID: ALA5282394

Max Phase: Preclinical

Molecular Formula: C32H24N4Na2O11S2

Molecular Weight: 706.71

Representations

Canonical SMILES:  O=c1c2ccccc2nc(-c2cccc(OS(=O)(=O)[O-])c2)n1CCOCCn1c(-c2cccc(OS(=O)(=O)[O-])c2)nc2ccccc2c1=O.[Na+].[Na+]

Standard InChI:  InChI=1S/C32H26N4O11S2.2Na/c37-31-25-11-1-3-13-27(25)33-29(21-7-5-9-23(19-21)46-48(39,40)41)35(31)15-17-45-18-16-36-30(34-28-14-4-2-12-26(28)32(36)38)22-8-6-10-24(20-22)47-49(42,43)44;;/h1-14,19-20H,15-18H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2

Standard InChI Key:  RHWXXFKSVBDRAS-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: 706.71

Molecular Weight (Monoisotopic): 706.1039

AlogP: 3.52

#Rotatable Bonds: 12

Polar Surface Area: 206.21

Molecular Species: ACID

HBA: 13

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -2.65

CX Basic pKa: 4.38

CX LogP: 4.66

CX LogD: -0.62

Aromatic Rings: 6

Heavy Atoms: 49

QED Weighted: 0.14

Np Likeness Score: -0.47

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