2-Adamantan-1-yl-N-[2-(2-{2-[2-(2,6-dioxo-piperidin-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-ylamino]-ethoxy}-ethoxy)-ethyl]-acetamide

ID: ALA4453498

Chembl Id: CHEMBL4453498

PubChem CID: 155523339

Max Phase: Preclinical

Molecular Formula: C31H40N4O7

Molecular Weight: 580.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CC12CC3CC(CC(C3)C1)C2)NCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O

Standard InChI:  InChI=1S/C31H40N4O7/c36-25-5-4-24(28(38)34-25)35-29(39)22-2-1-3-23(27(22)30(35)40)32-6-8-41-10-11-42-9-7-33-26(37)18-31-15-19-12-20(16-31)14-21(13-19)17-31/h1-3,19-21,24,32H,4-18H2,(H,33,37)(H,34,36,38)

Standard InChI Key:  QZXMKWYGEOTKBX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4453498

   ---

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: 580.68

Molecular Weight (Monoisotopic): 580.2897

AlogP: 2.26

#Rotatable Bonds: 13

Polar Surface Area: 143.14

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 1.30

CX LogP: 1.60

CX LogD: 1.60

Aromatic Rings: 1

Heavy Atoms: 42

QED Weighted: 0.24

Np Likeness Score: -0.68

References

1. Steinebach C, Sosič I, Lindner S, Bricelj A, Kohl F, Ng YLD, Monschke M, Wagner KG, Krönke J, Gütschow M..  (2019)  A MedChem toolbox for cereblon-directed PROTACs.,  10  (6): [PMID:31304001] [10.1039/C9MD00185A]

Source

Source(1):

• Scientific Literature