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Compounds
ALA4787280

N6-(2-isopropoxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl)-N4-(2-(isopropylsulfonyl)phenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine

ID: ALA4787280

Chembl Id: CHEMBL4787280

PubChem CID: 25254425

Max Phase: Preclinical

Molecular Formula: C32H41N5O3S

Molecular Weight: 575.78

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1cc(Nc2cc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)c(OC(C)C)cc1C1CCN(C)CC1

Standard InChI: InChI=1S/C32H41N5O3S/c1-20(2)40-29-18-25(23-12-15-37(6)16-13-23)22(5)17-28(29)35-31-19-27(24-11-14-33-32(24)36-31)34-26-9-7-8-10-30(26)41(38,39)21(3)4/h7-11,14,17-21,23H,12-13,15-16H2,1-6H3,(H3,33,34,35,36)

Standard InChI Key: VQGSYFRVZZKBOB-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA4787280
6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine

Associated Targets(Human)

ALK Tclin NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (119 Activities)

Discover Target: ALK

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

INSR Tclin Insulin receptor (5558 Activities)

Discover Target: INSR

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

ALK Tclin ALK tyrosine kinase receptor (7132 Activities)

Discover Target: ALK

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

Associated Targets(non-human)

BaF3 (4657 Activities)

Explore this target

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: Unknown	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: 575.78	Molecular Weight (Monoisotopic): 575.2930	AlogP: 7.14	#Rotatable Bonds: 9
Polar Surface Area: 99.35	Molecular Species: BASE	HBA: 7	HBD: 3
#RO5 Violations: 2	HBA (Lipinski): 8	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: 8.98	CX LogP: 6.23	CX LogD: 4.56
Aromatic Rings: 4	Heavy Atoms: 41	QED Weighted: 0.20	Np Likeness Score: -0.94

References

1. Michellys PY,Chen B,Jiang T,Jin Y,Lu W,Marsilje TH,Pei W,Uno T,Zhu X,Wu B,Nguyen TN,Bursulaya B,Lee C,Li N,Kim S,Tuntland T,Liu B,Sun F,Steffy A,Hood T. (2016) Design and synthesis of novel selective anaplastic lymphoma kinase inhibitors., 26 (3.0): [PMID:26750252] [10.1016/j.bmcl.2015.11.049]

Source

Source(1):

Scientific Literature