ID: ALA324901

Max Phase: Preclinical

Molecular Formula: C26H28F3N5O5S

Molecular Weight: 465.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)c1cccc(N(CCCc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(N)=O)c1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C24H27N5O3S.C2HF3O2/c25-23(30)16-29(20-7-3-6-19(15-20)24(26)27)14-4-5-17-10-12-18(13-11-17)21-8-1-2-9-22(21)33(28,31)32;3-2(4,5)1(6)7/h1-3,6-13,15H,4-5,14,16H2,(H2,25,30)(H3,26,27)(H2,28,31,32);(H,6,7)

Standard InChI Key:  OYLLEQYENSBWFY-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: 465.58

Molecular Weight (Monoisotopic): 465.1835

AlogP: 2.21

#Rotatable Bonds: 10

Polar Surface Area: 156.36

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.07

CX Basic pKa: 11.70

CX LogP: 2.03

CX LogD: 0.08

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.27

Np Likeness Score: -0.98

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