2-(2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yloxy)-N-(2-(2-(2-(4-(5-(2-(5-isopropyl-2-methylphenoxy)pyrimidin-4-yl)-4-(4-(trifluoromethyl)phenyl)-1H-imidazol-1-yl)piperidin-1-yl)ethoxy)ethoxy)ethyl)acetamide

ID: ALA5200680

Chembl Id: CHEMBL5200680

PubChem CID: 165437254

Max Phase: Preclinical

Molecular Formula: C50H53F3N8O9

Molecular Weight: 967.01

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(C)C)cc1Oc1nccc(-c2c(-c3ccc(C(F)(F)F)cc3)ncn2C2CCN(CCOCCOCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n1

Standard InChI:  InChI=1S/C50H53F3N8O9/c1-30(2)33-8-7-31(3)40(27-33)70-49-55-18-15-37(57-49)45-44(32-9-11-34(12-10-32)50(51,52)53)56-29-60(45)35-16-20-59(21-17-35)22-24-68-26-25-67-23-19-54-42(63)28-69-39-6-4-5-36-43(39)48(66)61(47(36)65)38-13-14-41(62)58-46(38)64/h4-12,15,18,27,29-30,35,38H,13-14,16-17,19-26,28H2,1-3H3,(H,54,63)(H,58,62,64)

Standard InChI Key:  JNAQDGFRVGMPDL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5200680

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 967.01

Molecular Weight (Monoisotopic): 966.3888

AlogP: 6.52

#Rotatable Bonds: 19

Polar Surface Area: 196.41

Molecular Species: BASE

HBA: 14

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.59

CX Basic pKa: 9.00

CX LogP: 5.47

CX LogD: 3.86

Aromatic Rings: 5

Heavy Atoms: 70

QED Weighted: 0.07

Np Likeness Score: -1.05

References

1. Divakaran A, Scholtz CR, Zahid H, Lin W, Griffith EC, Lee RE, Chen T, Harki DA, Pomerantz WCK..  (2022)  Development of an N-Terminal BRD4 Bromodomain-Targeted Degrader.,  13  (10.0): [PMID:36262390] [10.1021/acsmedchemlett.2c00300]

Source

Source(1):

• Scientific Literature