7'-fluoro-1',3,3,3',3'-pentamethyl-6-(2-methylpyrimidin-5-yl)-1,6'-biindoline-2,2'-dione

ID: ALA4206265

PubChem CID: 129126909

Max Phase: Preclinical

Molecular Formula: C26H25FN4O2

Molecular Weight: 444.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ncc(-c2ccc3c(c2)N(c2ccc4c(c2F)N(C)C(=O)C4(C)C)C(=O)C3(C)C)cn1

Standard InChI:  InChI=1S/C26H25FN4O2/c1-14-28-12-16(13-29-14)15-7-8-17-20(11-15)31(24(33)25(17,2)3)19-10-9-18-22(21(19)27)30(6)23(32)26(18,4)5/h7-13H,1-6H3

Standard InChI Key:  CORRWZHCYFJMBA-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4206265

   ---

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: 444.51

Molecular Weight (Monoisotopic): 444.1962

AlogP: 4.80

#Rotatable Bonds: 2

Polar Surface Area: 66.40

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.22

CX LogP: 4.28

CX LogD: 4.28

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.57

Np Likeness Score: -0.46

References

1. Rosse G..  (2017)  Indolinone Inhibitors of ENT1 for the Treatment of Schizophrenia.,  8  (10): [PMID:29057039] [10.1021/acsmedchemlett.7b00378]

Source

Source(1):

• Scientific Literature