2-((6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-N-(3-(2-(2-(2-(3-(2,6-dioxopiperidin-3-yl)-4-oxo-3,4-dihydrobenzo[d][1,2,3]triazin-5-ylamino)ethoxy)ethoxy)ethoxy)phenyl)acetamide

ID: ALA4543816

Chembl Id: CHEMBL4543816

PubChem CID: 137628680

Max Phase: Preclinical

Molecular Formula: C43H43ClN10O7S

Molecular Weight: 879.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1cccc(OCCOCCOCCNc3cccc4nnn(C5CCC(=O)NC5=O)c(=O)c34)c1)c1nnc(C)n1-2

Standard InChI:  InChI=1S/C43H43ClN10O7S/c1-24-25(2)62-43-37(24)39(27-10-12-28(44)13-11-27)47-33(40-51-49-26(3)53(40)43)23-36(56)46-29-6-4-7-30(22-29)61-21-20-60-19-18-59-17-16-45-31-8-5-9-32-38(31)42(58)54(52-50-32)34-14-15-35(55)48-41(34)57/h4-13,22,33-34,45H,14-21,23H2,1-3H3,(H,46,56)(H,48,55,57)/t33-,34?/m0/s1

Standard InChI Key:  XEZUBGASURUNMF-CDRRMRQFSA-N

Alternative Forms

1. Parent:

   

   ALA4543816

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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: 879.40

Molecular Weight (Monoisotopic): 878.2725

AlogP: 5.44

#Rotatable Bonds: 16

Polar Surface Area: 205.84

Molecular Species: NEUTRAL

HBA: 16

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.58

CX Basic pKa: 4.21

CX LogP: 6.30

CX LogD: 6.30

Aromatic Rings: 6

Heavy Atoms: 62

QED Weighted: 0.08

Np Likeness Score: -1.30

References

1. Kim SA, Go A, Jo SH, Park SJ, Jeon YU, Kim JE, Lee HK, Park CH, Lee CO, Park SG, Kim P, Park BC, Cho SY, Kim S, Ha JD, Kim JH, Hwang JY..  (2019)  A novel cereblon modulator for targeted protein degradation.,  166  [PMID:30684871] [10.1016/j.ejmech.2019.01.023]

Source

Source(1):

• Scientific Literature