ID: ALA5282710

Max Phase: Preclinical

Molecular Formula: C29H33BrN4O4S

Molecular Weight: 613.58

Representations

Canonical SMILES:  N#Cc1ccccc1N1CCN(C[C@H](O)COC[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)CC1

Standard InChI:  InChI=1S/C29H33BrN4O4S/c30-25-10-12-28(13-11-25)39(36,37)32-26(18-23-6-2-1-3-7-23)21-38-22-27(35)20-33-14-16-34(17-15-33)29-9-5-4-8-24(29)19-31/h1-13,26-27,32,35H,14-18,20-22H2/t26-,27-/m0/s1

Standard InChI Key:  QSUSOTUHCHGTAN-SVBPBHIXSA-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: 613.58

Molecular Weight (Monoisotopic): 612.1406

AlogP: 3.41

#Rotatable Bonds: 12

Polar Surface Area: 105.90

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.61

CX Basic pKa: 7.47

CX LogP: 4.58

CX LogD: 4.24

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.32

Np Likeness Score: -1.31

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