7-(5-((4-(4-(N,N-dimethylsulfamoyl)piperazin-1-yl)phenoxy)methyl)-1,3-dimethyl-1H-pyrazol-4-yl)-1-(2-(4-(1-(2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yloxy)-2,18-dioxo-7,10,13-trioxa-3,17-diazahenicosane)piperazin-1-yl)ethyl)-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid

ID: ALA4576213

PubChem CID: 155551720

Max Phase: Preclinical

Molecular Formula: C75H92N12O17S

Molecular Weight: 1465.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCN(C(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)c12

Standard InChI:  InChI=1S/C75H92N12O17S/c1-51-68(61(81(4)79-51)49-103-54-24-22-53(23-25-54)83-37-39-85(40-38-83)105(97,98)80(2)3)58-17-8-16-56-57(19-10-44-102-62-20-7-14-52-13-5-6-15-55(52)62)71(75(95)96)86(70(56)58)41-34-82-32-35-84(36-33-82)67(91)29-28-64(88)76-30-11-42-99-45-47-101-48-46-100-43-12-31-77-66(90)50-104-63-21-9-18-59-69(63)74(94)87(73(59)93)60-26-27-65(89)78-72(60)92/h5-9,13-18,20-25,60H,10-12,19,26-50H2,1-4H3,(H,76,88)(H,77,90)(H,95,96)(H,78,89,92)

Standard InChI Key:  WCNNYDRGCNOWGG-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4576213

   ---

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: 1465.69

Molecular Weight (Monoisotopic): 1464.6424

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. Papatzimas JW, Gorobets E, Maity R, Muniyat MI, MacCallum JL, Neri P, Bahlis NJ, Derksen DJ..  (2019)  From Inhibition to Degradation: Targeting the Antiapoptotic Protein Myeloid Cell Leukemia 1 (MCL1).,  62  (11): [PMID:31117518] [10.1021/acs.jmedchem.9b00455]

Source

Source(1):

• Scientific Literature