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

ID: ALA4226006

Chembl Id: CHEMBL4226006

PubChem CID: 145971080

Max Phase: Preclinical

Molecular Formula: C42H44N10O6

Molecular Weight: 784.88

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCCCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12

Standard InChI:  InChI=1S/C42H44N10O6/c1-5-52-33(19-29(49-52)24-12-13-24)45-38-36-26-18-32(57-4)27(35-21(2)50-58-22(35)3)17-30(26)44-37(36)47-39(48-38)41(55)43-16-7-6-9-23-10-8-11-25-28(23)20-51(42(25)56)31-14-15-34(53)46-40(31)54/h8,10-11,17-19,24,31H,5-7,9,12-16,20H2,1-4H3,(H,43,55)(H,46,53,54)(H2,44,45,47,48)

Standard InChI Key:  CARBHFWOADFVCJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4226006

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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: 784.88

Molecular Weight (Monoisotopic): 784.3445

AlogP: 5.74

#Rotatable Bonds: 13

Polar Surface Area: 202.26

Molecular Species: NEUTRAL

HBA: 12

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.37

CX Basic pKa: 4.45

CX LogP: 4.06

CX LogD: 4.06

Aromatic Rings: 6

Heavy Atoms: 58

QED Weighted: 0.08

Np Likeness Score: -0.54

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