ID: ALA4524384

Max Phase: Preclinical

Molecular Formula: C40H49N9O8

Molecular Weight: 783.89

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc2c(CC(N)=O)cc(=O)oc2c1

Standard InChI:  InChI=1S/C40H49N9O8/c1-22(50)48-21-25-9-3-2-7-23(25)15-31(48)38(55)45-20-35(52)49-30-11-5-4-8-24(30)16-32(49)39(56)47-29(10-6-14-44-40(42)43)37(54)46-27-12-13-28-26(17-34(41)51)18-36(53)57-33(28)19-27/h2-3,7,9,12-13,18-19,24,29-32H,4-6,8,10-11,14-17,20-21H2,1H3,(H2,41,51)(H,45,55)(H,46,54)(H,47,56)(H4,42,43,44)/t24?,29-,30?,31-,32-/m0/s1

Standard InChI Key:  RZMVIOKZZPJYOB-YMLRHNKJSA-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: 783.89

Molecular Weight (Monoisotopic): 783.3704

AlogP: 0.76

#Rotatable Bonds: 13

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: 11.98

CX Basic pKa: 12.16

CX LogP: -1.23

CX LogD: -3.21

Aromatic Rings: 3

Heavy Atoms: 57

QED Weighted: 0.06

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