(-)-N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[4-[4-[[4-[[2-(1-methyl-2,6-dioxo-3-piperidyl)-1-oxoisoindolin-4-yl]carbamoyl]phenyl]azo]phenoxy]butyl]piperazin-1-yl]pyrimidin-4-yl]amino]thiazole-5-carboxamide

ID: ALA4574561

PubChem CID: 155564148

Max Phase: Preclinical

Molecular Formula: C51H51ClN12O6S

Molecular Weight: 995.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCCOc3ccc(/N=N/c4ccc(C(=O)Nc5cccc6c5CN(C5CCC(=O)N(C)C5=O)C6=O)cc4)cc3)CC2)n1

Standard InChI:  InChI=1S/C51H51ClN12O6S/c1-31-8-6-10-39(52)46(31)58-48(67)42-29-53-51(71-42)57-43-28-44(55-32(2)54-43)63-25-23-62(24-26-63)22-4-5-27-70-36-18-16-35(17-19-36)60-59-34-14-12-33(13-15-34)47(66)56-40-11-7-9-37-38(40)30-64(49(37)68)41-20-21-45(65)61(3)50(41)69/h6-19,28-29,41H,4-5,20-27,30H2,1-3H3,(H,56,66)(H,58,67)(H,53,54,55,57)/b60-59+

Standard InChI Key:  JSANBBYUBFJKAE-BCLHHTJESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4574561

   ---

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: 995.57

Molecular Weight (Monoisotopic): 994.3464

AlogP: 8.95

#Rotatable Bonds: 16

Polar Surface Area: 207.02

Molecular Species: NEUTRAL

HBA: 15

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.49

CX Basic pKa: 7.76

CX LogP: 8.30

CX LogD: 8.03

Aromatic Rings: 6

Heavy Atoms: 71

QED Weighted: 0.05

Np Likeness Score: -1.43

References

1. Jin YH, Lu MC, Wang Y, Shan WX, Wang XY, You QD, Jiang ZY..  (2020)  Azo-PROTAC: Novel Light-Controlled Small-Molecule Tool for Protein Knockdown.,  63  (9): [PMID:32153174] [10.1021/acs.jmedchem.9b02058]

Source

Source(1):

• Scientific Literature