ID: ALA4439700

Max Phase: Preclinical

Molecular Formula: C42H49N9O10S

Molecular Weight: 871.97

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](Cc1ccc(NC(=N)N)cc1)C(=O)Nc1ccc2c(CC(N)=O)cc(=O)oc2c1

Standard InChI:  InChI=1S/C42H49N9O10S/c1-24(52)47-32(14-15-62(2)59)39(56)46-21-37(54)51-22-30(60-23-26-6-4-3-5-7-26)20-34(51)41(58)50-33(16-25-8-10-28(11-9-25)49-42(44)45)40(57)48-29-12-13-31-27(17-36(43)53)18-38(55)61-35(31)19-29/h3-13,18-19,30,32-34H,14-17,20-23H2,1-2H3,(H2,43,53)(H,46,56)(H,47,52)(H,48,57)(H,50,58)(H4,44,45,49)/t30?,32-,33-,34-,62?/m0/s1

Standard InChI Key:  VBEKZOLMEJAMFY-HSWYWSHFSA-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: 871.97

Molecular Weight (Monoisotopic): 871.3323

AlogP: 0.37

#Rotatable Bonds: 19

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: 11.69

CX Basic pKa: 10.14

CX LogP: -2.80

CX LogD: -4.93

Aromatic Rings: 4

Heavy Atoms: 62

QED Weighted: 0.03

Np Likeness Score: -0.47

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