disodium [4-[4-oxo-3-[[1-[7-[4-oxo-2-(4-sulfonatooxyphenyl)quinazolin-3-yl]heptyl]triazol-4-yl]methyl]quinazolin-2-yl]phenyl]sulfate

ID: ALA4449340

Chembl Id: CHEMBL4449340

PubChem CID: 155520878

Max Phase: Preclinical

Molecular Formula: C38H33N7Na2O10S2

Molecular Weight: 813.87

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)[O-])cc2)n1CCCCCCCn1cc(Cn2c(-c3ccc(OS(=O)(=O)[O-])cc3)nc3ccccc3c2=O)nn1.[Na+].[Na+]

Standard InChI:  InChI=1S/C38H35N7O10S2.2Na/c46-37-31-10-4-6-12-33(31)39-35(26-14-18-29(19-15-26)54-56(48,49)50)44(37)23-9-3-1-2-8-22-43-24-28(41-42-43)25-45-36(40-34-13-7-5-11-32(34)38(45)47)27-16-20-30(21-17-27)55-57(51,52)53;;/h4-7,10-21,24H,1-3,8-9,22-23,25H2,(H,48,49,50)(H,51,52,53);;/q;2*+1/p-2

Standard InChI Key:  UEIJHWXVYYFCRI-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: 813.87

Molecular Weight (Monoisotopic): 813.1887

AlogP: 5.09

#Rotatable Bonds: 16

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: 6.47

CX LogD: 1.35

Aromatic Rings: 7

Heavy Atoms: 57

QED Weighted: 0.10

Np Likeness Score: -0.68

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