(E)-tert-butyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate

Names and Identifiers

Canonical SMILES: Cc1ccc(-c2c(/C=C(\C#N)C(=O)OC(C)(C)C)n(CCCO)c3ncnc(N)c23)cc1

Standard InChI: InChI=1S/C24H27N5O3/c1-15-6-8-16(9-7-15)19-18(12-17(13-25)23(31)32-24(2,3)4)29(10-5-11-30)22-20(19)21(26)27-14-28-22/h6-9,12,14,30H,5,10-11H2,1-4H3,(H2,26,27,28)/b17-12+

Standard InChI Key: IEUOMYJAIZIKES-SFQUDFHCSA-N

Molfile:

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M  END

Alternative Forms

Parent:

ALA4061650
(E)-tert-Butyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate

Associated Targets(Human)

RPS6KA3 Tchem Ribosomal protein S6 kinase alpha 3 (4284 Activities)

Discover Target: RPS6KA3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 433.51	Molecular Weight (Monoisotopic): 433.2114	AlogP: 3.62	#Rotatable Bonds: 6
Polar Surface Area: 127.05	Molecular Species: NEUTRAL	HBA: 8	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 6.05	CX LogP: 3.36	CX LogD: 3.34
Aromatic Rings: 3	Heavy Atoms: 32	QED Weighted: 0.35	Np Likeness Score: -0.66

References

1. Jackson PA, Widen JC, Harki DA, Brummond KM.. (2017) Covalent Modifiers: A Chemical Perspective on the Reactivity of α,β-Unsaturated Carbonyls with Thiols via Hetero-Michael Addition Reactions., 60 (3): [PMID:27996267] [10.1021/acs.jmedchem.6b00788]

Source

Source(1):

Scientific Literature