ID: ALA5289136

Max Phase: Preclinical

Molecular Formula: C14H9N2NaO5S

Molecular Weight: 318.31

Representations

Canonical SMILES:  O=c1[nH]c(-c2ccc(OS(=O)(=O)[O-])cc2)nc2ccccc12.[Na+]

Standard InChI:  InChI=1S/C14H10N2O5S.Na/c17-14-11-3-1-2-4-12(11)15-13(16-14)9-5-7-10(8-6-9)21-22(18,19)20;/h1-8H,(H,15,16,17)(H,18,19,20);/q;+1/p-1

Standard InChI Key:  SKECNAFRYHASNA-UHFFFAOYSA-M

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: 318.31

Molecular Weight (Monoisotopic): 318.0310

AlogP: 1.77

#Rotatable Bonds: 3

Polar Surface Area: 109.35

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -2.59

CX Basic pKa: 4.52

CX LogP: 2.22

CX LogD: -0.30

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.71

Np Likeness Score: -0.38

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