ID: ALA2391187

Max Phase: Preclinical

Molecular Formula: C23H24F3N5O8S

Molecular Weight: 473.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C(=O)O)CCCN(c2ccc(N3C[C@H](CNC(=O)c4cnc(N)s4)OC3=O)cc2)C1=O.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C21H23N5O6S.C2HF3O2/c1-21(18(29)30)7-2-8-25(17(21)28)12-3-5-13(6-4-12)26-11-14(32-20(26)31)9-23-16(27)15-10-24-19(22)33-15;3-2(4,5)1(6)7/h3-6,10,14H,2,7-9,11H2,1H3,(H2,22,24)(H,23,27)(H,29,30);(H,6,7)/t14-,21?;/m0./s1

Standard InChI Key:  CHFBVHCICXJKOU-VYTWEFSNSA-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: 473.51

Molecular Weight (Monoisotopic): 473.1369

AlogP: 1.70

#Rotatable Bonds: 6

Polar Surface Area: 155.16

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.95

CX Basic pKa: 3.26

CX LogP: 0.68

CX LogD: -2.09

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.54

Np Likeness Score: -0.71

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