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4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)benzoic acid

ID: ALA200946

Chembl Id: CHEMBL200946

Cas Number: 873225-30-0

PubChem CID: 44406486

Max Phase: Preclinical

Molecular Formula: C19H13N3O2S

Molecular Weight: 347.40

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(O)c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1

Standard InChI: InChI=1S/C19H13N3O2S/c23-18(24)12-5-7-14(8-6-12)21-19-20-10-9-15(22-19)17-11-13-3-1-2-4-16(13)25-17/h1-11H,(H,23,24)(H,20,21,22)

Standard InChI Key: INMHCULNPFRWOZ-UHFFFAOYSA-N

Parent:

ALA200946
4-((4-(Benzo[b]thiophen-2-yl)pyrimidin-2-yl)amino)benzoic acid

IKBKB Tchem Inhibitor of nuclear factor kappa B kinase beta subunit (5554 Activities)

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

CHUK Tchem Inhibitor of nuclear factor kappa B kinase alpha subunit (3170 Activities)

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

IKBKB Tchem Inhibitor of NF-kappa-B kinase (IKK) (78 Activities)

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

Glycogen synthase kinase 3 (64 Activities)

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

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

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

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

Molecular Weight: 347.40	Molecular Weight (Monoisotopic): 347.0728	AlogP: 4.80	#Rotatable Bonds: 4
Polar Surface Area: 75.11	Molecular Species: ACID	HBA: 5	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 4.58	CX Basic pKa: 0.98	CX LogP: 4.73	CX LogD: 1.99
Aromatic Rings: 4	Heavy Atoms: 25	QED Weighted: 0.55	Np Likeness Score: -1.30

1. Waelchli R, Bollbuck B, Bruns C, Buhl T, Eder J, Feifel R, Hersperger R, Janser P, Revesz L, Zerwes HG, Schlapbach A.. (2006) Design and preparation of 2-benzamido-pyrimidines as inhibitors of IKK., 16 (1): [PMID:16236504] [10.1016/j.bmcl.2005.09.035]
2. Galal KA, Truong A, Kwarcinski F, de Silva C, Avalani K, Havener TM, Chirgwin ME, Merten E, Ong HW, Willis C, Abdelwaly A, Helal MA, Derbyshire ER, Zutshi R, Drewry DH.. (2022) Identification of Novel 2,4,5-Trisubstituted Pyrimidines as Potent Dual Inhibitors of Plasmodial PfGSK3/PfPK6 with Activity against Blood Stage Parasites In Vitro., 65 (19.0): [PMID:36166733] [10.1021/acs.jmedchem.2c00996]

Source(1):