ID: ALA2391186

Max Phase: Preclinical

Molecular Formula: C25H28F3N5O8S

Molecular Weight: 501.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)C1(C)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/C23H27N5O6S.C2HF3O2/c1-3-33-20(31)23(2)9-4-10-27(19(23)30)14-5-7-15(8-6-14)28-13-16(34-22(28)32)11-25-18(29)17-12-26-21(24)35-17;3-2(4,5)1(6)7/h5-8,12,16H,3-4,9-11,13H2,1-2H3,(H2,24,26)(H,25,29);(H,6,7)/t16-,23?;/m0./s1

Standard InChI Key:  CCLUZRRLSYZDMH-WFOOPUOOSA-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: 501.57

Molecular Weight (Monoisotopic): 501.1682

AlogP: 2.18

#Rotatable Bonds: 7

Polar Surface Area: 144.16

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.57

CX Basic pKa: 3.41

CX LogP: 1.67

CX LogD: 1.67

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.43

Np Likeness Score: -0.85

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