disodium [4-[4-oxo-3-[[1-[10-[4-oxo-2-(4-sulfonatooxyphenyl)quinazolin-3-yl]decyl]triazol-4-yl]methyl]quinazolin-2-yl]phenyl]sulfate

ID: ALA4463760

Chembl Id: CHEMBL4463760

PubChem CID: 155529950

Max Phase: Preclinical

Molecular Formula: C41H39N7Na2O10S2

Molecular Weight: 855.95

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)[O-])cc2)n1CCCCCCCCCCn1cc(Cn2c(-c3ccc(OS(=O)(=O)[O-])cc3)nc3ccccc3c2=O)nn1.[Na+].[Na+]

Standard InChI:  InChI=1S/C41H41N7O10S2.2Na/c49-40-34-13-7-9-15-36(34)42-38(29-17-21-32(22-18-29)57-59(51,52)53)47(40)26-12-6-4-2-1-3-5-11-25-46-27-31(44-45-46)28-48-39(43-37-16-10-8-14-35(37)41(48)50)30-19-23-33(24-20-30)58-60(54,55)56;;/h7-10,13-24,27H,1-6,11-12,25-26,28H2,(H,51,52,53)(H,54,55,56);;/q;2*+1/p-2

Standard InChI Key:  WYEQFQXUZQXJRN-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: 855.95

Molecular Weight (Monoisotopic): 855.2356

AlogP: 6.26

#Rotatable Bonds: 19

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: 7.80

CX LogD: 2.69

Aromatic Rings: 7

Heavy Atoms: 60

QED Weighted: 0.07

Np Likeness Score: -0.65

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