ID: ALA2391183

Max Phase: Preclinical

Molecular Formula: C22H24F3N5O7S

Molecular Weight: 445.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncc(C(=O)NC[C@H]2CN(c3ccc(N4CCCC(C(=O)O)C4)cc3)C(=O)O2)s1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C20H23N5O5S.C2HF3O2/c21-19-23-9-16(31-19)17(26)22-8-15-11-25(20(29)30-15)14-5-3-13(4-6-14)24-7-1-2-12(10-24)18(27)28;3-2(4,5)1(6)7/h3-6,9,12,15H,1-2,7-8,10-11H2,(H2,21,23)(H,22,26)(H,27,28);(H,6,7)/t12?,15-;/m0./s1

Standard InChI Key:  GZQSGMYGOABEQH-GNFRJPFZSA-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: 445.50

Molecular Weight (Monoisotopic): 445.1420

AlogP: 1.78

#Rotatable Bonds: 6

Polar Surface Area: 138.09

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.69

CX Basic pKa: 4.83

CX LogP: 0.67

CX LogD: -1.54

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.61

Np Likeness Score: -1.45

References

1. Trstenjak U, Ilaš J, Kikelj D..  (2013)  Low molecular weight dual inhibitors of factor Xa and fibrinogen binding to GPIIb/IIIa with highly overlapped pharmacophores.,  64  [PMID:23644213] [10.1016/j.ejmech.2013.03.056]

Source

Source(1):

• Scientific Literature