ID: ALA4565659

Max Phase: Preclinical

Molecular Formula: C38H49N9O10S

Molecular Weight: 823.93

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@@H](CC[S+](C)[O-])C(=O)NCC(=O)N1CC(OCc2ccccc2)C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc2c(CC(N)=O)cc(=O)oc2c1

Standard InChI:  InChI=1S/C38H49N9O10S/c1-22(48)44-29(12-14-58(2)55)35(52)43-19-33(50)47-20-26(56-21-23-7-4-3-5-8-23)18-30(47)37(54)46-28(9-6-13-42-38(40)41)36(53)45-25-10-11-27-24(15-32(39)49)16-34(51)57-31(27)17-25/h3-5,7-8,10-11,16-17,26,28-30H,6,9,12-15,18-21H2,1-2H3,(H2,39,49)(H,43,52)(H,44,48)(H,45,53)(H,46,54)(H4,40,41,42)/t26?,28-,29-,30-,58?/m0/s1

Standard InChI Key:  JQETYVDJCSBXOL-GGMKWXLBSA-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: 823.93

Molecular Weight (Monoisotopic): 823.3323

AlogP: -0.92

#Rotatable Bonds: 20

Polar Surface Area: 304.20

Molecular Species: BASE

HBA: 11

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.72

CX Basic pKa: 11.93

CX LogP: -4.99

CX LogD: -6.63

Aromatic Rings: 3

Heavy Atoms: 58

QED Weighted: 0.02

Np Likeness Score: -0.43

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