Ethyl 3-(2-(tert-butylamino)-1-(7-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)-N-ethylhept-6-ynamido)-2-oxoethyl)-6-chloro-1H-indole-2-carboxylate

ID: ALA4859885

PubChem CID: 164614286

Max Phase: Preclinical

Molecular Formula: C39H44ClN5O7

Molecular Weight: 730.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC(C)(C)C)N(CC)C(=O)CCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O

Standard InChI:  InChI=1S/C39H44ClN5O7/c1-6-44(34(36(49)43-39(3,4)5)32-26-18-17-24(40)21-28(26)41-33(32)38(51)52-7-2)31(47)16-11-9-8-10-13-23-14-12-15-25-27(23)22-45(37(25)50)29-19-20-30(46)42-35(29)48/h12,14-15,17-18,21,29,34,41H,6-9,11,16,19-20,22H2,1-5H3,(H,43,49)(H,42,46,48)

Standard InChI Key:  QFCSXBNCNIILAT-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4859885

   ---

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: 730.26

Molecular Weight (Monoisotopic): 729.2929

AlogP: 5.18

#Rotatable Bonds: 11

Polar Surface Area: 157.98

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.31

CX Basic pKa: ┄

CX LogP: 4.43

CX LogD: 4.43

Aromatic Rings: 3

Heavy Atoms: 52

QED Weighted: 0.11

Np Likeness Score: -0.67

References

1. Wang B, Liu J, Tandon I, Wu S, Teng P, Liao J, Tang W..  (2021)  Development of MDM2 degraders based on ligands derived from Ugi reactions: Lessons and discoveries.,  219  [PMID:33862513] [10.1016/j.ejmech.2021.113425]

Source

Source(1):

• Scientific Literature