ID: ALA4535588

Max Phase: Preclinical

Molecular Formula: C39H44FN9O9S

Molecular Weight: 833.90

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@@H](CC[S+](C)[O-])C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)Nc1ccc2c(CC(N)=O)cc(=O)oc2c1

Standard InChI:  InChI=1S/C39H44FN9O9S/c1-21(50)45-29(13-14-59(2)57)36(54)44-20-34(52)48-30(15-22-3-7-25(40)8-4-22)38(56)49-31(16-23-5-9-26(10-6-23)47-39(42)43)37(55)46-27-11-12-28-24(17-33(41)51)18-35(53)58-32(28)19-27/h3-12,18-19,29-31H,13-17,20H2,1-2H3,(H2,41,51)(H,44,54)(H,45,50)(H,46,55)(H,48,52)(H,49,56)(H4,42,43,47)/t29-,30-,31-,59?/m0/s1

Standard InChI Key:  SSPCCBZFIPJGTE-CXBGRUJYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 833.90

Molecular Weight (Monoisotopic): 833.2967

AlogP: 0.05

#Rotatable Bonds: 19

Polar Surface Area: 303.76

Molecular Species: BASE

HBA: 10

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.47

CX Basic pKa: 10.13

CX LogP: -2.54

CX LogD: -4.62

Aromatic Rings: 4

Heavy Atoms: 59

QED Weighted: 0.03

Np Likeness Score: -0.48

References

1. Kołt S, Janiszewski T, Kaiserman D, Modrzycka S, Snipas SJ, Salvesen G, Dra G M, Bird PI, Kasperkiewicz P..  (2020)  Detection of Active Granzyme A in NK92 Cells with Fluorescent Activity-Based Probe.,  63  (6): [PMID:32142286] [10.1021/acs.jmedchem.9b02042]

Source

Source(1):

• Scientific Literature