ID: ALA5284215

Max Phase: Preclinical

Molecular Formula: C34H28N4Na2O10S2

Molecular Weight: 718.77

Representations

Canonical SMILES:  O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)[O-])cc2)n1CCCCCCn1c(-c2ccc(OS(=O)(=O)[O-])cc2)nc2ccccc2c1=O.[Na+].[Na+]

Standard InChI:  InChI=1S/C34H30N4O10S2.2Na/c39-33-27-9-3-5-11-29(27)35-31(23-13-17-25(18-14-23)47-49(41,42)43)37(33)21-7-1-2-8-22-38-32(36-30-12-6-4-10-28(30)34(38)40)24-15-19-26(20-16-24)48-50(44,45)46;;/h3-6,9-20H,1-2,7-8,21-22H2,(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2

Standard InChI Key:  JCUSHLYIDNUUNY-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: 718.77

Molecular Weight (Monoisotopic): 718.1403

AlogP: 5.06

#Rotatable Bonds: 13

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: 6.18

CX LogD: 1.17

Aromatic Rings: 6

Heavy Atoms: 50

QED Weighted: 0.12

Np Likeness Score: -0.32

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