US9394303, 4

Names and Identifiers

Canonical SMILES: Cc1cc(C(=O)O)c2c(C)nn(-c3ccccc3)c2n1

Standard InChI: InChI=1S/C15H13N3O2/c1-9-8-12(15(19)20)13-10(2)17-18(14(13)16-9)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,19,20)

Standard InChI Key: GGNIHFFEYHWPQO-UHFFFAOYSA-N

Molfile:

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M  END

Alternative Forms

Parent:

ALA3900178
3,6-dimethyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Associated Targets(Human)

PPARA Tclin Peroxisome proliferator-activated receptor alpha (9197 Activities)

Discover Target: PPARA

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

Associated Targets(non-human)

Mcl1 Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (108 Activities)

Discover Target: Mcl1

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: 267.29	Molecular Weight (Monoisotopic): 267.1008	AlogP: 2.74	#Rotatable Bonds: 2
Polar Surface Area: 68.01	Molecular Species: ACID	HBA: 4	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 3.52	CX Basic pKa: 1.45	CX LogP: 2.15	CX LogD: -1.22
Aromatic Rings: 3	Heavy Atoms: 20	QED Weighted: 0.77	Np Likeness Score: -1.69

References

1. (2016) Small molecule inhibitors of MCL-1 and uses thereof,
2. Miyachi H, Yuzuriha T, Tabata R, Fukuda S, Nunomura K, Lin B, Kobayashi T, Ishimoto K, Doi T, Tachibana K.. (2019) Structural development of 1H-pyrazolo-[3,4-b]pyridine-4-carboxylic acid derivatives as human peroxisome proliferator-activated receptor alpha (PPARα)-selective agonists., 29 (16): [PMID:31320147] [10.1016/j.bmcl.2019.06.062]

Source

Source(2):