ID: ALA321452

Max Phase: Preclinical

Molecular Formula: C23H23F3N4O6S2

Molecular Weight: 458.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)c1cccc(NS(=O)(=O)CCc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C21H22N4O4S2.C2HF3O2/c22-21(23)17-4-3-5-18(14-17)25-30(26,27)13-12-15-8-10-16(11-9-15)19-6-1-2-7-20(19)31(24,28)29;3-2(4,5)1(6)7/h1-11,14,25H,12-13H2,(H3,22,23)(H2,24,28,29);(H,6,7)

Standard InChI Key:  ULNOJPFFNOXFKL-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: 458.57

Molecular Weight (Monoisotopic): 458.1082

AlogP: 2.27

#Rotatable Bonds: 8

Polar Surface Area: 156.20

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.49

CX Basic pKa: 11.20

CX LogP: 1.16

CX LogD: -0.39

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.30

Np Likeness Score: -1.17

References

1. Fevig JM, Cacciola J, Alexander RS, Knabb RM, Lam GN, Wong PC, Wexler RR..  (1998)  Preparation of meta-amidino-N,N-disubstituted anilines as potent inhibitors of coagulation factor Xa.,  8  (22): [PMID:9873692] [10.1016/s0960-894x(98)00574-5]

Source

Source(1):

• Scientific Literature