disodium [4-[4-oxo-3-[[1-[12-[4-oxo-2-(4-sulfonatooxyphenyl)quinazolin-3-yl]dodecyl]triazol-4-yl]methyl]quinazolin-2-yl]phenyl]sulfate

ID: ALA4445340

Chembl Id: CHEMBL4445340

PubChem CID: 155517814

Max Phase: Preclinical

Molecular Formula: C43H43N7Na2O10S2

Molecular Weight: 884.01

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)[O-])cc2)n1CCCCCCCCCCCCn1cc(Cn2c(-c3ccc(OS(=O)(=O)[O-])cc3)nc3ccccc3c2=O)nn1.[Na+].[Na+]

Standard InChI:  InChI=1S/C43H45N7O10S2.2Na/c51-42-36-15-9-11-17-38(36)44-40(31-19-23-34(24-20-31)59-61(53,54)55)49(42)28-14-8-6-4-2-1-3-5-7-13-27-48-29-33(46-47-48)30-50-41(45-39-18-12-10-16-37(39)43(50)52)32-21-25-35(26-22-32)60-62(56,57)58;;/h9-12,15-26,29H,1-8,13-14,27-28,30H2,(H,53,54,55)(H,56,57,58);;/q;2*+1/p-2

Standard InChI Key:  CWLAFFNWGQSHPO-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: 884.01

Molecular Weight (Monoisotopic): 883.2669

AlogP: 7.04

#Rotatable Bonds: 21

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: 8.69

CX LogD: 3.58

Aromatic Rings: 7

Heavy Atoms: 62

QED Weighted: 0.05

Np Likeness Score: -0.63

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