ID: ALA322073

Max Phase: Preclinical

Molecular Formula: C24H25F3N4O4S

Molecular Weight: 408.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)c1cccc(NCCCc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C22H24N4O2S.C2HF3O2/c23-22(24)18-6-3-7-19(15-18)26-14-4-5-16-10-12-17(13-11-16)20-8-1-2-9-21(20)29(25,27)28;3-2(4,5)1(6)7/h1-3,6-13,15,26H,4-5,14H2,(H3,23,24)(H2,25,27,28);(H,6,7)

Standard InChI Key:  CXJVFKIJLPXOAG-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: 408.53

Molecular Weight (Monoisotopic): 408.1620

AlogP: 3.33

#Rotatable Bonds: 8

Polar Surface Area: 122.06

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.07

CX Basic pKa: 11.74

CX LogP: 2.73

CX LogD: 0.78

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.26

Np Likeness Score: -0.95

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