ID: ALA5271926

Max Phase: Preclinical

Molecular Formula: C37H34N4Na2O10S2

Molecular Weight: 760.85

Representations

Canonical SMILES:  O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)[O-])cc2)n1CCCCCCCCCn1c(-c2ccc(OS(=O)(=O)[O-])cc2)nc2ccccc2c1=O.[Na+].[Na+]

Standard InChI:  InChI=1S/C37H36N4O10S2.2Na/c42-36-30-12-6-8-14-32(30)38-34(26-16-20-28(21-17-26)50-52(44,45)46)40(36)24-10-4-2-1-3-5-11-25-41-35(39-33-15-9-7-13-31(33)37(41)43)27-18-22-29(23-19-27)51-53(47,48)49;;/h6-9,12-23H,1-5,10-11,24-25H2,(H,44,45,46)(H,47,48,49);;/q;2*+1/p-2

Standard InChI Key:  WNKMKPPNXFGWFF-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: 760.85

Molecular Weight (Monoisotopic): 760.1873

AlogP: 6.23

#Rotatable Bonds: 16

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: 7.51

CX LogD: 2.50

Aromatic Rings: 6

Heavy Atoms: 53

QED Weighted: 0.08

Np Likeness Score: -0.30

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