ID: ALA4471598

Max Phase: Preclinical

Molecular Formula: C53H56N10O8S

Molecular Weight: 993.16

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCc1nc2ccccc2s1)C(=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/C53H56N10O8S/c1-29(64)62-28-33-10-3-2-8-31(33)23-42(62)50(68)60-39(20-21-47-59-38-11-5-7-13-45(38)72-47)52(70)63-41-12-6-4-9-32(41)24-43(63)51(69)61-40(22-30-14-16-35(17-15-30)58-53(55)56)49(67)57-36-18-19-37-34(25-46(54)65)26-48(66)71-44(37)27-36/h2-3,5,7-8,10-11,13-19,26-27,32,39-43H,4,6,9,12,20-25,28H2,1H3,(H2,54,65)(H,57,67)(H,60,68)(H,61,69)(H4,55,56,58)/t32?,39-,40-,41?,42-,43-/m0/s1

Standard InChI Key:  ZDAWCZVBBDEMIQ-CVRFGVCTSA-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: 993.16

Molecular Weight (Monoisotopic): 992.4003

AlogP: 4.65

#Rotatable Bonds: 15

Polar Surface Area: 276.01

Molecular Species: BASE

HBA: 11

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.82

CX Basic pKa: 10.14

CX LogP: 3.31

CX LogD: 1.17

Aromatic Rings: 6

Heavy Atoms: 72

QED Weighted: 0.04

Np Likeness Score: -0.58

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