(R)-5-(2-(5-cyano-2-(2-hydroxy-2-methylpropoxy)phenylamino)pyrimidin-4-yl)-3-(hydroxymethyl)-3-methylindoline-7-carbonitrile

ID: ALA4211057

PubChem CID: 130270771

Max Phase: Preclinical

Molecular Formula: C26H26N6O3

Molecular Weight: 470.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(O)COc1ccc(C#N)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1

Standard InChI:  InChI=1S/C26H26N6O3/c1-25(2,34)15-35-22-5-4-16(11-27)8-21(22)32-24-29-7-6-20(31-24)17-9-18(12-28)23-19(10-17)26(3,14-33)13-30-23/h4-10,30,33-34H,13-15H2,1-3H3,(H,29,31,32)/t26-/m1/s1

Standard InChI Key:  JMYGNLMTXZTKNC-AREMUKBSSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4211057

   ---

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: 470.53

Molecular Weight (Monoisotopic): 470.2066

AlogP: 3.46

#Rotatable Bonds: 7

Polar Surface Area: 147.11

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.56

CX Basic pKa: 2.09

CX LogP: 2.74

CX LogD: 2.74

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.41

Np Likeness Score: -0.59

References

1. Kargbo RB..  (2017)  New Substituted Cyanoindoline Derivatives as MAP3K14 Kinase Inhibitors for the Treatment of Cancer and Autoimmune Disorders.,  8  (9): [PMID:28947934] [10.1021/acsmedchemlett.7b00330]

Source

Source(1):

• Scientific Literature