ID: ALA2326343

Max Phase: Preclinical

Molecular Formula: C35H29N7O10S2

Molecular Weight: 771.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)O)cc2)n1CCCCn1cc(Cn2c(-c3ccc(OS(=O)(=O)O)cc3)nc3ccccc3c2=O)nn1

Standard InChI:  InChI=1S/C35H29N7O10S2/c43-34-28-7-1-3-9-30(28)36-32(23-11-15-26(16-12-23)51-53(45,46)47)41(34)20-6-5-19-40-21-25(38-39-40)22-42-33(37-31-10-4-2-8-29(31)35(42)44)24-13-17-27(18-14-24)52-54(48,49)50/h1-4,7-18,21H,5-6,19-20,22H2,(H,45,46,47)(H,48,49,50)

Standard InChI Key:  QDWGQASDBUMQEB-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: 771.79

Molecular Weight (Monoisotopic): 771.1417

AlogP: 3.92

#Rotatable Bonds: 13

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: 5.13

CX LogD: 0.02

Aromatic Rings: 7

Heavy Atoms: 54

QED Weighted: 0.13

Np Likeness Score: -0.74

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