ID: ALA4449781

Max Phase: Preclinical

Molecular Formula: C40H51N9O8

Molecular Weight: 785.90

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(C)=O)C(=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/C40H51N9O8/c1-4-21(2)36(45-22(3)50)39(56)44-20-34(52)49-30-8-6-5-7-24(30)16-31(49)38(55)48-29(15-23-9-11-26(12-10-23)47-40(42)43)37(54)46-27-13-14-28-25(17-33(41)51)18-35(53)57-32(28)19-27/h9-14,18-19,21,24,29-31,36H,4-8,15-17,20H2,1-3H3,(H2,41,51)(H,44,56)(H,45,50)(H,46,54)(H,48,55)(H4,42,43,47)/t21-,24?,29-,30?,31-,36-/m0/s1

Standard InChI Key:  LUEIVJCSZCZHCM-KVFRBGLISA-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: 785.90

Molecular Weight (Monoisotopic): 785.3861

AlogP: 1.62

#Rotatable Bonds: 15

Polar Surface Area: 271.91

Molecular Species: BASE

HBA: 9

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.88

CX Basic pKa: 10.14

CX LogP: 0.34

CX LogD: -1.81

Aromatic Rings: 3

Heavy Atoms: 57

QED Weighted: 0.06

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