disodium [4-[4-oxo-3-[9-[4-[[4-oxo-2-(4-sulfonatooxyphenyl)quinazolin-3-yl]methyl]triazol-1-yl]nonyl]quinazolin-2-yl]phenyl]sulfate

ID: ALA4470825

Chembl Id: CHEMBL4470825

PubChem CID: 155534479

Max Phase: Preclinical

Molecular Formula: C40H37N7Na2O10S2

Molecular Weight: 841.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)[O-])cc2)n1CCCCCCCCCn1cc(Cn2c(-c3ccc(OS(=O)(=O)[O-])cc3)nc3ccccc3c2=O)nn1.[Na+].[Na+]

Standard InChI:  InChI=1S/C40H39N7O10S2.2Na/c48-39-33-12-6-8-14-35(33)41-37(28-16-20-31(21-17-28)56-58(50,51)52)46(39)25-11-5-3-1-2-4-10-24-45-26-30(43-44-45)27-47-38(42-36-15-9-7-13-34(36)40(47)49)29-18-22-32(23-19-29)57-59(53,54)55;;/h6-9,12-23,26H,1-5,10-11,24-25,27H2,(H,50,51,52)(H,53,54,55);;/q;2*+1/p-2

Standard InChI Key:  YBLXAPIGGCKBBZ-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: 841.92

Molecular Weight (Monoisotopic): 841.2200

AlogP: 5.87

#Rotatable Bonds: 18

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: 7.36

CX LogD: 2.24

Aromatic Rings: 7

Heavy Atoms: 59

QED Weighted: 0.08

Np Likeness Score: -0.66

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