disodium [4-[4-oxo-3-[8-[4-[[4-oxo-2-(4-sulfonatooxyphenyl)quinazolin-3-yl]methyl]triazol-1-yl]octyl]quinazolin-2-yl]phenyl]sulfate

ID: ALA4551546

Chembl Id: CHEMBL4551546

PubChem CID: 155555334

Max Phase: Preclinical

Molecular Formula: C39H35N7Na2O10S2

Molecular Weight: 827.90

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)[O-])cc2)n1CCCCCCCCn1cc(Cn2c(-c3ccc(OS(=O)(=O)[O-])cc3)nc3ccccc3c2=O)nn1.[Na+].[Na+]

Standard InChI:  InChI=1S/C39H37N7O10S2.2Na/c47-38-32-11-5-7-13-34(32)40-36(27-15-19-30(20-16-27)55-57(49,50)51)45(38)24-10-4-2-1-3-9-23-44-25-29(42-43-44)26-46-37(41-35-14-8-6-12-33(35)39(46)48)28-17-21-31(22-18-28)56-58(52,53)54;;/h5-8,11-22,25H,1-4,9-10,23-24,26H2,(H,49,50,51)(H,52,53,54);;/q;2*+1/p-2

Standard InChI Key:  WNHWIMHCVDXQHW-UHFFFAOYSA-L

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 827.90

Molecular Weight (Monoisotopic): 827.2043

AlogP: 5.48

#Rotatable Bonds: 17

Polar Surface Area: 227.69

Molecular Species: ACID

HBA: 15

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -2.84

CX Basic pKa: 4.69

CX LogP: 6.91

CX LogD: 1.80

Aromatic Rings: 7

Heavy Atoms: 58

QED Weighted: 0.09

Np Likeness Score: -0.67

References

1. Morla S, Sankaranarayanan NV, Afosah DK, Kumar M, Kummarapurugu AB, Voynow JA, Desai UR..  (2019)  On the Process of Discovering Leads That Target the Heparin-Binding Site of Neutrophil Elastase in the Sputum of Cystic Fibrosis Patients.,  62  (11): [PMID:31074986] [10.1021/acs.jmedchem.9b00379]

2. 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