7-(5-((4-(4-(1-(2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yloxy)-2,16-dioxo-5,8,11-trioxa-3,15-diazanonadecane)piperazin-1-yl)phenoxy)methyl)-1,3-dimethyl-1H-pyrazol-4-yl)-1-(2-morpholinoethyl)-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid

ID: ALA4475028

PubChem CID: 155537624

Max Phase: Preclinical

Molecular Formula: C71H82N10O16

Molecular Weight: 1331.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nn(C)c(COc2ccc(N3CCN(C(=O)CCC(=O)NCCCOCCOCCOCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12

Standard InChI:  InChI=1S/C71H82N10O16/c1-47-64(54-14-6-13-52-53(16-8-37-95-58-17-5-11-48-10-3-4-12-51(48)58)67(71(89)90)80(66(52)54)33-28-77-34-38-92-39-35-77)57(76(2)75-47)44-96-50-21-19-49(20-22-50)78-29-31-79(32-30-78)63(85)26-25-60(82)72-27-9-36-91-40-41-93-42-43-94-46-73-62(84)45-97-59-18-7-15-55-65(59)70(88)81(69(55)87)56-23-24-61(83)74-68(56)86/h3-7,10-15,17-22,56H,8-9,16,23-46H2,1-2H3,(H,72,82)(H,73,84)(H,89,90)(H,74,83,86)

Standard InChI Key:  ONHPSXJFXSHZIO-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4475028

   ---

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: 1331.49

Molecular Weight (Monoisotopic): 1330.5910

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