ID: ALA5183647

Max Phase: Preclinical

Molecular Formula: C24H30N2O7S

Molecular Weight: 490.58

Representations

Canonical SMILES:  O=C(O)C(Cc1ccc2c(c1)OCC(COCC1CCNCC1)O2)NS(=O)(=O)c1ccccc1

Standard InChI:  InChI=1S/C24H30N2O7S/c27-24(28)21(26-34(29,30)20-4-2-1-3-5-20)12-18-6-7-22-23(13-18)32-16-19(33-22)15-31-14-17-8-10-25-11-9-17/h1-7,13,17,19,21,25-26H,8-12,14-16H2,(H,27,28)

Standard InChI Key:  KIOPAVLDGBQFHQ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 490.58

Molecular Weight (Monoisotopic): 490.1774

AlogP: 1.82

#Rotatable Bonds: 10

Polar Surface Area: 123.19

Molecular Species: ZWITTERION

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.65

CX Basic pKa: 10.57

CX LogP: -0.34

CX LogD: -0.34

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.46

Np Likeness Score: -0.47

References

1. Li X, Guo T, Feng Q, Bai T, Wu L, Liu Y, Zheng X, Jia J, Pei J, Wu S, Song Y, Zhang Y..  (2022)  Progress of thrombus formation and research on the structure-activity relationship for antithrombotic drugs.,  228  [PMID:34902735] [10.1016/j.ejmech.2021.114035]

Source

Source(1):

• Scientific Literature