ID: ALA5270082

Max Phase: Preclinical

Molecular Formula: C35H30N4Na2O10S2

Molecular Weight: 732.79

Representations

Canonical SMILES:  O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)[O-])cc2)n1CCCCCCCn1c(-c2ccc(OS(=O)(=O)[O-])cc2)nc2ccccc2c1=O.[Na+].[Na+]

Standard InChI:  InChI=1S/C35H32N4O10S2.2Na/c40-34-28-10-4-6-12-30(28)36-32(24-14-18-26(19-15-24)48-50(42,43)44)38(34)22-8-2-1-3-9-23-39-33(37-31-13-7-5-11-29(31)35(39)41)25-16-20-27(21-17-25)49-51(45,46)47;;/h4-7,10-21H,1-3,8-9,22-23H2,(H,42,43,44)(H,45,46,47);;/q;2*+1/p-2

Standard InChI Key:  ZTRNPELRQKTBKG-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: 732.79

Molecular Weight (Monoisotopic): 732.1560

AlogP: 5.45

#Rotatable Bonds: 14

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: 6.62

CX LogD: 1.61

Aromatic Rings: 6

Heavy Atoms: 51

QED Weighted: 0.11

Np Likeness Score: -0.31

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