ID: ALA2326346

Max Phase: Preclinical

Molecular Formula: C37H33N7O10S2

Molecular Weight: 799.84

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)O)cc2)n1CCCCCCn1cc(Cn2c(-c3ccc(OS(=O)(=O)O)cc3)nc3ccccc3c2=O)nn1

Standard InChI:  InChI=1S/C37H33N7O10S2/c45-36-30-9-3-5-11-32(30)38-34(25-13-17-28(18-14-25)53-55(47,48)49)43(36)22-8-2-1-7-21-42-23-27(40-41-42)24-44-35(39-33-12-6-4-10-31(33)37(44)46)26-15-19-29(20-16-26)54-56(50,51)52/h3-6,9-20,23H,1-2,7-8,21-22,24H2,(H,47,48,49)(H,50,51,52)

Standard InChI Key:  SDJSEDMAHNBNLY-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 799.84

Molecular Weight (Monoisotopic): 799.1730

AlogP: 4.70

#Rotatable Bonds: 15

Polar Surface Area: 227.69

Molecular Species: ACID

HBA: 15

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -2.84

CX Basic pKa: 4.69

CX LogP: 6.02

CX LogD: 0.91

Aromatic Rings: 7

Heavy Atoms: 56

QED Weighted: 0.11

Np Likeness Score: -0.69

References

1. Karuturi R, Al-Horani RA, Mehta SC, Gailani D, Desai UR..  (2013)  Discovery of allosteric modulators of factor XIa by targeting hydrophobic domains adjacent to its heparin-binding site.,  56  (6): [PMID:23451707] [10.1021/jm301757v]

Source

Source(1):

• Scientific Literature