4-((3-Cyclopropyl-1-ethyl-1H-pyrazol-5-yl)amino)-7-(3,5-dimethylisoxazol-4-yl)-6-methoxy-N-(5-(2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)pentyl)-9H-pyrimido[4,5-b]indole-2-carboxamide

ID: ALA4226408

Chembl Id: CHEMBL4226408

PubChem CID: 145969256

Max Phase: Preclinical

Molecular Formula: C44H48N10O6

Molecular Weight: 812.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCCCCc2cccc3c2CN(C2CCC(=O)N(C)C2=O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12

Standard InChI:  InChI=1S/C44H48N10O6/c1-6-54-35(21-31(50-54)26-14-15-26)47-40-38-28-20-34(59-5)29(37-23(2)51-60-24(37)3)19-32(28)46-39(38)48-41(49-40)42(56)45-18-9-7-8-11-25-12-10-13-27-30(25)22-53(43(27)57)33-16-17-36(55)52(4)44(33)58/h10,12-13,19-21,26,33H,6-9,11,14-18,22H2,1-5H3,(H,45,56)(H2,46,47,48,49)

Standard InChI Key:  MEWDDEQMJIOWIX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4226408

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 812.93

Molecular Weight (Monoisotopic): 812.3758

AlogP: 6.47

#Rotatable Bonds: 14

Polar Surface Area: 193.47

Molecular Species: NEUTRAL

HBA: 12

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.75

CX Basic pKa: 4.45

CX LogP: 4.71

CX LogD: 4.71

Aromatic Rings: 6

Heavy Atoms: 60

QED Weighted: 0.08

Np Likeness Score: -0.59

References

1. Zhou B, Hu J, Xu F, Chen Z, Bai L, Fernandez-Salas E, Lin M, Liu L, Yang CY, Zhao Y, McEachern D, Przybranowski S, Wen B, Sun D, Wang S..  (2018)  Discovery of a Small-Molecule Degrader of Bromodomain and Extra-Terminal (BET) Proteins with Picomolar Cellular Potencies and Capable of Achieving Tumor Regression.,  61  (2): [PMID:28339196] [10.1021/acs.jmedchem.6b01816]

Source

Source(1):

• Scientific Literature