ID: ALA4570979

Max Phase: Preclinical

Molecular Formula: C46H49Cl2N9O10S

Molecular Weight: 990.92

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](Cc1ccc(NC(=N)N)cc1)C(=O)Nc1ccc2c(CC(N)=O)cc(=O)oc2c1

Standard InChI:  InChI=1S/C46H49Cl2N9O10S/c1-25(58)53-36(16-17-68(2)65)43(62)52-23-41(60)56-37(18-27-8-13-31(14-9-27)66-24-33-34(47)4-3-5-35(33)48)45(64)57-38(19-26-6-10-29(11-7-26)55-46(50)51)44(63)54-30-12-15-32-28(20-40(49)59)21-42(61)67-39(32)22-30/h3-15,21-22,36-38H,16-20,23-24H2,1-2H3,(H2,49,59)(H,52,62)(H,53,58)(H,54,63)(H,56,60)(H,57,64)(H4,50,51,55)/t36-,37-,38-,68?/m0/s1

Standard InChI Key:  SWEIYNHPNFHZAA-IDEIPQFWSA-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: 990.92

Molecular Weight (Monoisotopic): 989.2700

AlogP: 2.79

#Rotatable Bonds: 22

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: 10.13

CX LogP: 0.09

CX LogD: -1.99

Aromatic Rings: 5

Heavy Atoms: 68

QED Weighted: 0.02

Np Likeness Score: -0.53

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