ID: ALA4469669

Max Phase: Preclinical

Molecular Formula: C42H49Cl2N9O10S

Molecular Weight: 942.88

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@@H](CC[S+](C)[O-])C(=O)NCC(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc2c(CC(N)=O)cc(=O)oc2c1

Standard InChI:  InChI=1S/C42H49Cl2N9O10S/c1-23(54)50-33(14-16-64(2)61)39(58)49-21-37(56)52-34(17-24-8-11-27(12-9-24)62-22-29-30(43)5-3-6-31(29)44)41(60)53-32(7-4-15-48-42(46)47)40(59)51-26-10-13-28-25(18-36(45)55)19-38(57)63-35(28)20-26/h3,5-6,8-13,19-20,32-34H,4,7,14-18,21-22H2,1-2H3,(H2,45,55)(H,49,58)(H,50,54)(H,51,59)(H,52,56)(H,53,60)(H4,46,47,48)/t32-,33-,34-,64?/m0/s1

Standard InChI Key:  PLYUAOFCVGMOMJ-ZNWKVJFKSA-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: 942.88

Molecular Weight (Monoisotopic): 941.2700

AlogP: 1.51

#Rotatable Bonds: 23

Polar Surface Area: 312.99

Molecular Species: BASE

HBA: 11

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.45

CX Basic pKa: 11.77

CX LogP: -1.97

CX LogD: -3.69

Aromatic Rings: 4

Heavy Atoms: 64

QED Weighted: 0.02

Np Likeness Score: -0.50

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