3-(5-(Morpholinomethyl)pyridin-2(1H)-ylidene)-2-oxoindoline-5-carbonitrile

ID: ALA4162724

Chembl Id: CHEMBL4162724

Max Phase: Preclinical

Molecular Formula: C19H18N4O2

Molecular Weight: 334.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1ccc2c(c1)/C(=C1/C=CC(CN3CCOCC3)=CN1)C(=O)N2

Standard InChI:  InChI=1S/C19H18N4O2/c20-10-13-1-3-16-15(9-13)18(19(24)22-16)17-4-2-14(11-21-17)12-23-5-7-25-8-6-23/h1-4,9,11,21H,5-8,12H2,(H,22,24)/b18-17+

Standard InChI Key:  JULOXTBHCHEFBE-ISLYRVAYSA-N

Alternative Forms

1. Parent:

   

   ALA4162724

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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: 334.38

Molecular Weight (Monoisotopic): 334.1430

AlogP: 1.60

#Rotatable Bonds: 2

Polar Surface Area: 77.39

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.93

CX Basic pKa: 6.83

CX LogP: 0.55

CX LogD: 0.45

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.80

Np Likeness Score: -0.70

References

1. Hazlitt RA, Teitz T, Bonga JD, Fang J, Diao S, Iconaru L, Yang L, Goktug AN, Currier DG, Chen T, Rankovic Z, Min J, Zuo J..  (2018)  Development of Second-Generation CDK2 Inhibitors for the Prevention of Cisplatin-Induced Hearing Loss.,  61  (17): [PMID:30091915] [10.1021/acs.jmedchem.8b00669]

Source

Source(1):

• Scientific Literature