ID: ALA4531056

Max Phase: Preclinical

Molecular Formula: C32H45N9O8

Molecular Weight: 683.77

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(C)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc2c(CC(N)=O)cc(=O)oc2c1

Standard InChI:  InChI=1S/C32H45N9O8/c1-4-17(2)28(38-18(3)42)31(48)37-16-26(44)41-12-6-8-23(41)30(47)40-22(7-5-11-36-32(34)35)29(46)39-20-9-10-21-19(13-25(33)43)14-27(45)49-24(21)15-20/h9-10,14-15,17,22-23,28H,4-8,11-13,16H2,1-3H3,(H2,33,43)(H,37,48)(H,38,42)(H,39,46)(H,40,47)(H4,34,35,36)/t17-,22-,23-,28-/m0/s1

Standard InChI Key:  XKXQYRTYMINDSX-XGOBIZRGSA-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: 683.77

Molecular Weight (Monoisotopic): 683.3391

AlogP: -0.83

#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: 11.85

CX Basic pKa: 11.59

CX LogP: -2.87

CX LogD: -4.79

Aromatic Rings: 2

Heavy Atoms: 49

QED Weighted: 0.05

Np Likeness Score: -0.67

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