ID: ALA5267255

Max Phase: Preclinical

Molecular Formula: C27H27F3N2O5S

Molecular Weight: 548.58

Representations

Canonical SMILES:  COc1ccc(/C=C/C(=O)NC[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1OC

Standard InChI:  InChI=1S/C27H27F3N2O5S/c1-36-24-14-8-20(17-25(24)37-2)9-15-26(33)31-18-22(16-19-6-4-3-5-7-19)32-38(34,35)23-12-10-21(11-13-23)27(28,29)30/h3-15,17,22,32H,16,18H2,1-2H3,(H,31,33)/b15-9+/t22-/m1/s1

Standard InChI Key:  BGZOWQGJIQJZCF-YTIHOSAGSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 548.58

Molecular Weight (Monoisotopic): 548.1593

AlogP: 4.44

#Rotatable Bonds: 11

Polar Surface Area: 93.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.11

CX Basic pKa:

CX LogP: 4.82

CX LogD: 4.82

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.35

Np Likeness Score: -0.73

References

1. Huang H, Zhang Y, Xu X, Liu Y, Zhao J, Ma L, Lei J, Ge W, Li N, Ma E, Li Y, Yuan L..  (2023)  Design and synthesis of dual cathepsin L and S inhibitors and antimetastatic activity evaluation in pancreatic cancer cells.,  80  [PMID:36427655] [10.1016/j.bmcl.2022.129087]

Source

Source(1):

• Scientific Literature