[(3S)-3-acetamido-4-[[2-[(2S)-2-[[3-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]carbamoyl]phenyl]carbamoyl]-4-benzyloxypyrrolidin-1-yl]-2-oxoethyl]amino]-4-oxobutyl]methyloxidosulfonium

ID: ALA4472380

PubChem CID: 155535760

Max Phase: Preclinical

Molecular Formula: C39H42N6O10S

Molecular Weight: 786.86

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](CC[S+](C)[O-])C(=O)NCC(=O)N1CC(OCc2ccccc2)C[C@H]1C(=O)Nc1cccc(C(=O)Nc2ccc3c(CC(N)=O)cc(=O)oc3c2)c1

Standard InChI:  InChI=1S/C39H42N6O10S/c1-23(46)42-31(13-14-56(2)53)38(51)41-20-35(48)45-21-29(54-22-24-7-4-3-5-8-24)19-32(45)39(52)44-27-10-6-9-25(15-27)37(50)43-28-11-12-30-26(16-34(40)47)17-36(49)55-33(30)18-28/h3-12,15,17-18,29,31-32H,13-14,16,19-22H2,1-2H3,(H2,40,47)(H,41,51)(H,42,46)(H,43,50)(H,44,52)/t29?,31-,32-,56?/m0/s1

Standard InChI Key:  OOJHBWWTRUFPSL-VZAWDYALSA-N

Molfile:  

 
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M  CHG  2  49   1  50  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4472380

   ---

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

Calculated Properties

Molecular Weight: 786.86

Molecular Weight (Monoisotopic): 786.2683

AlogP: 1.59

#Rotatable Bonds: 16

Polar Surface Area: 242.30

Molecular Species: NEUTRAL

HBA: 10

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 16

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.88

CX Basic pKa: ┄

CX LogP: -1.68

CX LogD: -1.68

Aromatic Rings: 4

Heavy Atoms: 56

QED Weighted: 0.08

Np Likeness Score: -0.82

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