(3S)-2-[6-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindolin-2-ylidene)penta-1,3-dienyl]indolin-1-yl]hexanoylamino]hexanoyl]-N-[2-[(2S)-2-[(1-diphenoxyphosphoryl-4-guanidino-butyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

ID: ALA4456174

Chembl Id: CHEMBL4456174

PubChem CID: 155524655

Max Phase: Preclinical

Molecular Formula: C76H97N10O8P

Molecular Weight: 1309.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1/C(=C\C=C\C=C\C2N(CCCCCC(=O)NCCCCCC(=O)N3Cc4ccccc4C[C@H]3C(=O)NCC(=O)N3C4CCCCC4C[C@H]3C(=O)NC(CCCNC(=N)N)P(=O)(Oc3ccccc3)Oc3ccccc3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21

Standard InChI:  InChI=1S/C76H97N10O8P/c1-75(2)59-37-22-25-40-62(59)83(5)66(75)42-15-8-16-43-67-76(3,4)60-38-23-26-41-63(60)84(67)49-28-10-17-44-68(87)79-47-27-9-18-46-70(88)85-53-56-32-20-19-30-54(56)50-64(85)72(90)81-52-71(89)86-61-39-24-21-31-55(61)51-65(86)73(91)82-69(45-29-48-80-74(77)78)95(92,93-57-33-11-6-12-34-57)94-58-35-13-7-14-36-58/h6-8,11-16,19-20,22-23,25-26,30,32-38,40-43,55,61,64-65,67,69H,9-10,17-18,21,24,27-29,31,39,44-53H2,1-5H3,(H,79,87)(H,81,90)(H,82,91)(H4,77,78,80)/b15-8+,43-16+,66-42-/t55?,61?,64-,65-,67?,69?/m0/s1

Standard InChI Key:  JHELNSORJIGYKI-NGIOZJEZSA-N

Alternative Forms

1. Parent:

   

   ALA4456174

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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: 1309.65

Molecular Weight (Monoisotopic): 1308.7228

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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