ID: ALA4455315

Max Phase: Preclinical

Molecular Formula: C36H51N9O8

Molecular Weight: 737.86

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](CCCNC(=N)N)C(=O)Nc1ccc2c(CC(N)=O)cc(=O)oc2c1

Standard InChI:  InChI=1S/C36H51N9O8/c1-4-19(2)32(42-20(3)46)35(52)41-18-30(48)45-26-10-6-5-8-21(26)14-27(45)34(51)44-25(9-7-13-40-36(38)39)33(50)43-23-11-12-24-22(15-29(37)47)16-31(49)53-28(24)17-23/h11-12,16-17,19,21,25-27,32H,4-10,13-15,18H2,1-3H3,(H2,37,47)(H,41,52)(H,42,46)(H,43,50)(H,44,51)(H4,38,39,40)/t19-,21?,25-,26?,27-,32-/m0/s1

Standard InChI Key:  UYFOGRIAFPDANE-BGOKZIBGSA-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: 737.86

Molecular Weight (Monoisotopic): 737.3861

AlogP: 0.33

#Rotatable Bonds: 16

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: 11.92

CX Basic pKa: 11.62

CX LogP: -1.56

CX LogD: -3.51

Aromatic Rings: 2

Heavy Atoms: 53

QED Weighted: 0.05

Np Likeness Score: -0.38

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