(3R)-5-(2-(5-cyano-2-(4-fluoro-1-methylpyrrolidin-3-yloxy)phenylamino)pyrimidin-4-yl)-3-(hydroxymethyl)-3-methylindoline-7-carbonitrile

ID: ALA4211990

PubChem CID: 130270628

Max Phase: Preclinical

Molecular Formula: C27H26FN7O2

Molecular Weight: 499.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CC(F)C(Oc2ccc(C#N)cc2Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)C1

Standard InChI:  InChI=1S/C27H26FN7O2/c1-27(15-36)14-32-25-18(11-30)8-17(9-19(25)27)21-5-6-31-26(33-21)34-22-7-16(10-29)3-4-23(22)37-24-13-35(2)12-20(24)28/h3-9,20,24,32,36H,12-15H2,1-2H3,(H,31,33,34)/t20?,24?,27-/m1/s1

Standard InChI Key:  WLCMCSHKIUOQHF-LGYSXGNESA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4211990

   ---

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: 499.55

Molecular Weight (Monoisotopic): 499.2132

AlogP: 3.34

#Rotatable Bonds: 6

Polar Surface Area: 130.12

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.54

CX Basic pKa: 6.70

CX LogP: 2.90

CX LogD: 2.82

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.47

Np Likeness Score: -0.40

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