disodium [4-[4-oxo-3-[11-[4-[[4-oxo-2-(4-sulfonatooxyphenyl)quinazolin-3-yl]methyl]triazol-1-yl]undecyl]quinazolin-2-yl]phenyl]sulfate

ID: ALA4574448

Chembl Id: CHEMBL4574448

PubChem CID: 155564405

Max Phase: Preclinical

Molecular Formula: C42H41N7Na2O10S2

Molecular Weight: 869.98

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)[O-])cc2)n1CCCCCCCCCCCn1cc(Cn2c(-c3ccc(OS(=O)(=O)[O-])cc3)nc3ccccc3c2=O)nn1.[Na+].[Na+]

Standard InChI:  InChI=1S/C42H43N7O10S2.2Na/c50-41-35-14-8-10-16-37(35)43-39(30-18-22-33(23-19-30)58-60(52,53)54)48(41)27-13-7-5-3-1-2-4-6-12-26-47-28-32(45-46-47)29-49-40(44-38-17-11-9-15-36(38)42(49)51)31-20-24-34(25-21-31)59-61(55,56)57;;/h8-11,14-25,28H,1-7,12-13,26-27,29H2,(H,52,53,54)(H,55,56,57);;/q;2*+1/p-2

Standard InChI Key:  DNSGIUFCRVHSIB-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: 869.98

Molecular Weight (Monoisotopic): 869.2513

AlogP: 6.65

#Rotatable Bonds: 20

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: 8.24

CX LogD: 3.13

Aromatic Rings: 7

Heavy Atoms: 61

QED Weighted: 0.06

Np Likeness Score: -0.64

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