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Compounds
ALA370256

ID: ALA370256

Max Phase: Preclinical

Molecular Formula: C17H13NO3

Molecular Weight: 279.30

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: O=C(Cc1ccc2cccnc2c1)c1ccc(O)cc1O

Standard InChI: InChI=1S/C17H13NO3/c19-13-5-6-14(17(21)10-13)16(20)9-11-3-4-12-2-1-7-18-15(12)8-11/h1-8,10,19,21H,9H2

Standard InChI Key: JGGAMHOLNQQBQX-UHFFFAOYSA-N

Associated Targets(Human)

Testis-specific androgen-binding protein 320 Activities

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

ATP-dependent DNA helicase Q1 5575 Activities

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

microRNA 21 64692 Activities

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

Ras-related protein Rab-9A 22488 Activities

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

Cellular tumor antigen p53 48468 Activities

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

ATPase family AAA domain-containing protein 5 122566 Activities

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

Glutaminase kidney isoform, mitochondrial 16997 Activities

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

Breast cancer type 1 susceptibility protein 15908 Activities

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

Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities

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

DNA-(apurinic or apyrimidinic site) lyase 38016 Activities

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

Associated Targets(non-human)

Nonstructural protein 1 33327 Activities

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

Luciferin 4-monooxygenase 66902 Activities

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

Isocitrate lyase 1 45 Activities

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

Molecule Features

Natural Product: Yes	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

Properties

Molecular Weight: 279.30	Molecular Weight (Monoisotopic): 279.0895	AlogP: 3.07	#Rotatable Bonds: 3
Polar Surface Area: 70.42	Molecular Species: NEUTRAL	HBA: 4	HBD: 2
#RO5 Violations: 0	HBA (Lipinski): 4	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 7.85	CX Basic pKa: 4.17	CX LogP: 3.57	CX LogD: 3.43
Aromatic Rings: 3	Heavy Atoms: 21	QED Weighted: 0.72	Np Likeness Score: -0.09

References

1. Cherkasov A, Shi Z, Fallahi M, Hammond GL.. (2005) Successful in silico discovery of novel nonsteroidal ligands for human sex hormone binding globulin., 48 (9): [PMID:15857126] [10.1021/jm049087f]
2. PubChem BioAssay data set,
3. Bhusal RP, Patel K, Kwai BXC, Swartjes A, Bashiri G, Reynisson J, Sperry J, Leung IKH.. (2017) Development of NMR and thermal shift assays for the evaluation of Mycobacterium tuberculosis isocitrate lyase inhibitors., 8 (11): [PMID:30108733] [10.1039/C7MD00456G]

Source

Source(2):