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Compounds
ALA1235645

2-(4-((4-((5-cyclopropyl-1H-pyrazol-3-yl)amino)pyrimidin-2-yl)amino)phenyl)acetonitrile

ID: ALA1235645

Chembl Id: CHEMBL1235645

Max Phase: Preclinical

Molecular Formula: C18H17N7

Molecular Weight: 331.38

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: N#CCc1ccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1

Standard InChI: InChI=1S/C18H17N7/c19-9-7-12-1-5-14(6-2-12)21-18-20-10-8-16(23-18)22-17-11-15(24-25-17)13-3-4-13/h1-2,5-6,8,10-11,13H,3-4,7H2,(H3,20,21,22,23,24,25)

Standard InChI Key: YRRRHSNOXWKVDL-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1235645
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Associated Targets(Human)

TGFBR1 Tchem TGF-beta receptor type I (3786 Activities)

Discover Target: TGFBR1

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

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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

BMPR2 Tchem Bone morphogenetic protein receptor type-2 (640 Activities)

Discover Target: BMPR2

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

GSK3A Tclin Glycogen synthase kinase-3 alpha (3764 Activities)

Discover Target: GSK3A

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: 331.38	Molecular Weight (Monoisotopic): 331.1545	AlogP: 3.63	#Rotatable Bonds: 6
Polar Surface Area: 102.31	Molecular Species: NEUTRAL	HBA: 6	HBD: 3
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 12.84	CX Basic pKa: 4.29	CX LogP: 3.42	CX LogD: 3.42
Aromatic Rings: 3	Heavy Atoms: 25	QED Weighted: 0.64	Np Likeness Score: -1.40

References

1. Amrhein JA, Wang G, Berger BT, Berger LM, Kalampaliki AD, Krämer A, Knapp S, Hanke T.. (2023) Design and Synthesis of Pyrazole-Based Macrocyclic Kinase Inhibitors Targeting BMPR2., 14 (6): [PMID:37312836] [10.1021/acsmedchemlett.3c00127]

Source

Source(1):

Scientific Literature