ID: ALA536280

Max Phase: Preclinical

Molecular Formula: C24H24ClF3N4O4S

Molecular Weight: 520.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c(O)c1CC(=O)NCc1ccc(C(=N)N)cc1.Cl

Standard InChI:  InChI=1S/C24H23F3N4O4S.ClH/c1-14-5-10-20(31-36(34,35)18-4-2-3-17(11-18)24(25,26)27)22(33)19(14)12-21(32)30-13-15-6-8-16(9-7-15)23(28)29;/h2-11,31,33H,12-13H2,1H3,(H3,28,29)(H,30,32);1H

Standard InChI Key:  HLOCFYSFWFCWBY-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: 520.53

Molecular Weight (Monoisotopic): 520.1392

AlogP: 3.66

#Rotatable Bonds: 8

Polar Surface Area: 145.37

Molecular Species: BASE

HBA: 5

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.08

CX Basic pKa: 11.43

CX LogP: 3.63

CX LogD: 3.47

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.17

Np Likeness Score: -1.35

References

1. Hanessian S, Therrien E, van Otterlo WA, Bayrakdarian M, Nilsson I, Fjellström O, Xue Y..  (2006)  Phenolic P2/P3 core motif as thrombin inhibitors--design, synthesis, and X-ray co-crystal structure.,  16  (4): [PMID:16290930] [10.1016/j.bmcl.2005.10.082]

Source

Source(1):

• Scientific Literature