ID: ALA4461274

Max Phase: Preclinical

Molecular Formula: C44H49N9O8

Molecular Weight: 831.93

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)N1C2CCCCC2C[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/C44H49N9O8/c1-24(54)52-23-28-8-3-2-6-26(28)17-35(52)42(59)48-22-39(56)53-34-9-5-4-7-27(34)18-36(53)43(60)51-33(16-25-10-12-30(13-11-25)50-44(46)47)41(58)49-31-14-15-32-29(19-38(45)55)20-40(57)61-37(32)21-31/h2-3,6,8,10-15,20-21,27,33-36H,4-5,7,9,16-19,22-23H2,1H3,(H2,45,55)(H,48,59)(H,49,58)(H,51,60)(H4,46,47,50)/t27?,33-,34?,35-,36-/m0/s1

Standard InChI Key:  GTDDKAGQRJBVEH-WVJKJMHXSA-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: 831.93

Molecular Weight (Monoisotopic): 831.3704

AlogP: 2.04

#Rotatable Bonds: 12

Polar Surface Area: 263.12

Molecular Species: BASE

HBA: 9

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.93

CX Basic pKa: 10.14

CX LogP: 0.64

CX LogD: -1.51

Aromatic Rings: 4

Heavy Atoms: 61

QED Weighted: 0.06

Np Likeness Score: -0.52

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