4-(4-oxo-3-(11-(4-oxo-2-(4-(sulfonatooxy)phenyl)quinazolin-3(4H)-yl)undecyl)-3,4-dihydroquinazolin-2-yl)phenyl sulfate disodium

ID: ALA5283360

Chembl Id: CHEMBL5283360

Max Phase: Preclinical

Molecular Formula: C39H38N4Na2O10S2

Molecular Weight: 788.90

Names and Identifiers

Canonical SMILES:  O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)[O-])cc2)n1CCCCCCCCCCCn1c(-c2ccc(OS(=O)(=O)[O-])cc2)nc2ccccc2c1=O.[Na+].[Na+]

Standard InChI:  InChI=1S/C39H40N4O10S2.2Na/c44-38-32-14-8-10-16-34(32)40-36(28-18-22-30(23-19-28)52-54(46,47)48)42(38)26-12-6-4-2-1-3-5-7-13-27-43-37(41-35-17-11-9-15-33(35)39(43)45)29-20-24-31(25-21-29)53-55(49,50)51;;/h8-11,14-25H,1-7,12-13,26-27H2,(H,46,47,48)(H,49,50,51);;/q;2*+1/p-2

Standard InChI Key:  WASUTTWVDYVPEG-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

Calculated Properties

Molecular Weight: 788.90

Molecular Weight (Monoisotopic): 788.2186

AlogP: 7.01

#Rotatable Bonds: 18

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: 8.40

CX LogD: 3.39

Aromatic Rings: 6

Heavy Atoms: 55

QED Weighted: 0.07

Np Likeness Score: -0.29

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