ID: ALA4461341

Max Phase: Preclinical

Molecular Formula: C49H56N10O8S

Molecular Weight: 945.12

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N1Cc2ccccc2C[C@H]1C(=O)NC(CCc1nc2ccccc2s1)C(=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/C49H56N10O8S/c1-27(60)58-26-30-11-3-2-9-28(30)21-38(58)46(64)57-36(18-19-43-55-34-12-5-7-15-41(34)68-43)48(66)59-37-14-6-4-10-29(37)22-39(59)47(65)56-35(13-8-20-53-49(51)52)45(63)54-32-16-17-33-31(23-42(50)61)24-44(62)67-40(33)25-32/h2-3,5,7,9,11-12,15-17,24-25,29,35-39H,4,6,8,10,13-14,18-23,26H2,1H3,(H2,50,61)(H,54,63)(H,56,65)(H,57,64)(H4,51,52,53)/t29?,35-,36?,37?,38-,39-/m0/s1

Standard InChI Key:  GUAUVZBKZYTPOC-OFIYEGMOSA-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: 945.12

Molecular Weight (Monoisotopic): 944.4003

AlogP: 3.37

#Rotatable Bonds: 16

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: 11.86

CX Basic pKa: 12.06

CX LogP: 1.40

CX LogD: -0.53

Aromatic Rings: 5

Heavy Atoms: 68

QED Weighted: 0.03

Np Likeness Score: -0.57

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