N-(2-((2-(4-(2-(2-(2-((6-Chlorohexyl)oxy)ethoxy)ethoxy)acetyl)piperazin-1-yl)ethyl)(methyl)amino)-4-methoxy-5-((4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl)amino)phenyl)acrylamide

ID: ALA4444591

Chembl Id: CHEMBL4444591

PubChem CID: 155517432

Max Phase: Preclinical

Molecular Formula: C42H57ClN8O6

Molecular Weight: 805.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN1CCN(C(=O)COCCOCCOCCCCCCCl)CC1

Standard InChI:  InChI=1S/C42H57ClN8O6/c1-5-40(52)45-35-28-36(47-42-44-16-14-34(46-42)33-30-49(3)37-13-9-8-12-32(33)37)39(54-4)29-38(35)48(2)17-18-50-19-21-51(22-20-50)41(53)31-57-27-26-56-25-24-55-23-11-7-6-10-15-43/h5,8-9,12-14,16,28-30H,1,6-7,10-11,15,17-27,31H2,2-4H3,(H,45,52)(H,44,46,47)

Standard InChI Key:  KTOCXFJJRZYEBU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4444591

   ---

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: 805.42

Molecular Weight (Monoisotopic): 804.4090

AlogP: 5.94

#Rotatable Bonds: 24

Polar Surface Area: 135.55

Molecular Species: NEUTRAL

HBA: 12

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.64

CX Basic pKa: 6.72

CX LogP: 5.42

CX LogD: 5.34

Aromatic Rings: 4

Heavy Atoms: 57

QED Weighted: 0.05

Np Likeness Score: -1.11

References

1. Yamazoe S, Tom J, Fu Y, Wu W, Zeng L, Sun C, Liu Q, Lin J, Lin K, Fairbrother WJ, Staben ST..  (2020)  Heterobifunctional Molecules Induce Dephosphorylation of Kinases-A Proof of Concept Study.,  63  (6): [PMID:31874036] [10.1021/acs.jmedchem.9b01167]

Source

Source(1):

• Scientific Literature