ID: ALA4436203

Max Phase: Preclinical

Molecular Formula: C35H44FN9O9S

Molecular Weight: 785.86

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](CCCNC(=N)N)C(=O)Nc1ccc2c(CC(N)=O)cc(=O)oc2c1

Standard InChI:  InChI=1S/C35H44FN9O9S/c1-19(46)42-26(11-13-55(2)53)32(50)41-18-30(48)44-27(14-20-5-7-22(36)8-6-20)34(52)45-25(4-3-12-40-35(38)39)33(51)43-23-9-10-24-21(15-29(37)47)16-31(49)54-28(24)17-23/h5-10,16-17,25-27H,3-4,11-15,18H2,1-2H3,(H2,37,47)(H,41,50)(H,42,46)(H,43,51)(H,44,48)(H,45,52)(H4,38,39,40)/t25-,26-,27-,55?/m0/s1

Standard InChI Key:  APSQQFBKZZLNHW-YIUMXWMTSA-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: 785.86

Molecular Weight (Monoisotopic): 785.2967

AlogP: -1.24

#Rotatable Bonds: 20

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: 11.35

CX LogP: -4.61

CX LogD: -6.32

Aromatic Rings: 3

Heavy Atoms: 55

QED Weighted: 0.02

Np Likeness Score: -0.44

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