3-((5-cyclopropyl-1H-pyrrol-2-yl)methylene)-7-fluoro-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)indolin-2-one

ID: ALA4758698

PubChem CID: 162658671

Max Phase: Preclinical

Molecular Formula: C24H21FN4O2

Molecular Weight: 416.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(-c2cc(F)c3c(c2)/C(=C/c2ccc(C4CC4)[nH]2)C(=O)N3)cnc2c1NCCO2

Standard InChI:  InChI=1S/C24H21FN4O2/c1-12-18(11-27-24-21(12)26-6-7-31-24)14-8-16-17(23(30)29-22(16)19(25)9-14)10-15-4-5-20(28-15)13-2-3-13/h4-5,8-11,13,26,28H,2-3,6-7H2,1H3,(H,29,30)/b17-10-

Standard InChI Key:  FFWIIJDLELGDJL-YVLHZVERSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4758698

   ---

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: 416.46

Molecular Weight (Monoisotopic): 416.1649

AlogP: 4.70

#Rotatable Bonds: 3

Polar Surface Area: 79.04

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.60

CX Basic pKa: 3.47

CX LogP: 3.71

CX LogD: 3.71

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.54

Np Likeness Score: -0.12

References

1. Sabnis RW..  (2021)  Novel Substituted Exomethylene-oxindoles as HPK1 Inhibitors.,  12  (5.0): [PMID:34055207] [10.1021/acsmedchemlett.1c00172]

Source

Source(1):

• Scientific Literature