methyl 4-[(3S)-3-[[2-[(2S)-2-[(1-diphenoxyphosphoryl-4-guanidinobutyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate

ID: ALA4525826

Chembl Id: CHEMBL4525826

PubChem CID: 155543273

Max Phase: Preclinical

Molecular Formula: C43H54N7O9P

Molecular Weight: 843.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)CCC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)N1C2CCCCC2C[C@H]1C(=O)NC(CCCNC(=N)N)P(=O)(Oc1ccccc1)Oc1ccccc1

Standard InChI:  InChI=1S/C43H54N7O9P/c1-57-40(53)23-22-38(51)49-28-31-15-9-8-13-29(31)25-35(49)41(54)47-27-39(52)50-34-20-11-10-14-30(34)26-36(50)42(55)48-37(21-12-24-46-43(44)45)60(56,58-32-16-4-2-5-17-32)59-33-18-6-3-7-19-33/h2-9,13,15-19,30,34-37H,10-12,14,20-28H2,1H3,(H,47,54)(H,48,55)(H4,44,45,46)/t30?,34?,35-,36-,37?/m0/s1

Standard InChI Key:  RZAUQALTZPMQNM-FZDCEBPOSA-N

Alternative Forms

1. Parent:

   

   ALA4525826

   ---

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: 843.92

Molecular Weight (Monoisotopic): 843.3721

AlogP: 4.23

#Rotatable Bonds: 17

Polar Surface Area: 222.55

Molecular Species: BASE

HBA: 10

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 16

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.77

CX Basic pKa: 11.52

CX LogP: 2.66

CX LogD: 0.72

Aromatic Rings: 3

Heavy Atoms: 60

QED Weighted: 0.04

Np Likeness Score: -0.25

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