ID: ALA4750435

Max Phase: Preclinical

Molecular Formula: C30H20N2O5

Molecular Weight: 488.50

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: COc1ccc(-n2cc(-c3ccc4ccc(=O)oc4c3)c3cc(-c4ccc(C(=O)O)cc4)cnc32)cc1

Standard InChI: InChI=1S/C30H20N2O5/c1-36-24-11-9-23(10-12-24)32-17-26(21-7-4-19-8-13-28(33)37-27(19)15-21)25-14-22(16-31-29(25)32)18-2-5-20(6-3-18)30(34)35/h2-17H,1H3,(H,34,35)

Standard InChI Key: CQHDXEWKDCKMHF-UHFFFAOYSA-N

Associated Targets(Human)

Protein-tyrosine phosphatase 2C 2297 Activities

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

Cyclophilin B 53 Activities

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

Cyclophilin A 674 Activities

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

Serine/threonine protein phosphatase 2A, catalytic subunit, alpha isoform 25 Activities

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

Protein-tyrosine phosphatase 1C 687 Activities

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

Leukocyte common antigen 2317 Activities

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

Dual specificity phosphatase 22 89 Activities

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

T-cell protein-tyrosine phosphatase 1317 Activities

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

Protein-tyrosine phosphatase LC-PTP 886 Activities

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

Protein-tyrosine phosphatase G1 132 Activities

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

Protein-tyrosine phosphatase 1B 8528 Activities

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

HPAF-II 132 Activities

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

HepG2 196354 Activities

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

HCC1806 544 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: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

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

Properties

Molecular Weight: 488.50	Molecular Weight (Monoisotopic): 488.1372	AlogP: 6.17	#Rotatable Bonds: 5
Polar Surface Area: 94.56	Molecular Species: ACID	HBA: 6	HBD: 1
#RO5 Violations: 1	HBA (Lipinski): 7	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 4.07	CX Basic pKa: 2.67	CX LogP: 5.51	CX LogD: 2.58
Aromatic Rings: 6	Heavy Atoms: 37	QED Weighted: 0.29	Np Likeness Score: -0.37

References

1. Mostinski Y,Heynen GJJE,López-Alberca MP,Paul J,Miksche S,Radetzki S,Schaller D,Shanina E,Seyffarth C,Kolomeets Y,Ziebart N,de Schryver J,Oestreich S,Neuenschwander M,Roske Y,Heinemann U,Rademacher C,Volkamer A,von Kries JP,Birchmeier W,Nazaré M. (2020) From Pyrazolones to Azaindoles: Evolution of Active-Site SHP2 Inhibitors Based on Scaffold Hopping and Bioisosteric Replacement., 63 (23.0): [PMID:33210922] [10.1021/acs.jmedchem.0c01265]