(R)-3-(4-(7-cyano-3-(hydroxymethyl)-3-methylindolin-5-yl)pyrimidin-2-ylamino)-4-isopropoxy-N-methylbenzamide

ID: ALA4214523

PubChem CID: 130270664

Max Phase: Preclinical

Molecular Formula: C26H28N6O3

Molecular Weight: 472.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC(=O)c1ccc(OC(C)C)c(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)c1

Standard InChI:  InChI=1S/C26H28N6O3/c1-15(2)35-22-6-5-16(24(34)28-4)11-21(22)32-25-29-8-7-20(31-25)17-9-18(12-27)23-19(10-17)26(3,14-33)13-30-23/h5-11,15,30,33H,13-14H2,1-4H3,(H,28,34)(H,29,31,32)/t26-/m1/s1

Standard InChI Key:  MTYLWTUJDYRYMS-AREMUKBSSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4214523

   ---

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: 472.55

Molecular Weight (Monoisotopic): 472.2223

AlogP: 3.58

#Rotatable Bonds: 7

Polar Surface Area: 132.19

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.01

CX Basic pKa: 2.08

CX LogP: 2.72

CX LogD: 2.72

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.41

Np Likeness Score: -0.81

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