ID: ALA1321652

Max Phase: Preclinical

Molecular Formula: C23H27NO6

Molecular Weight: 413.47

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: CC(Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)NCC1CCC(C(=O)O)CC1

Standard InChI: InChI=1S/C23H27NO6/c1-13(21(25)24-12-14-5-7-15(8-6-14)22(26)27)29-16-9-10-18-17-3-2-4-19(17)23(28)30-20(18)11-16/h9-11,13-15H,2-8,12H2,1H3,(H,24,25)(H,26,27)

Standard InChI Key: CIPDGAJKNINTBP-UHFFFAOYSA-N

Associated Targets(Human)

Menin/Histone-lysine N-methyltransferase MLL 48157 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

Chromobox protein homolog 1 92434 Activities

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

DNA polymerase iota 116820 Activities

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

Geminin 128009 Activities

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

Sphingomyelin phosphodiesterase 13561 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

Associated Targets(non-human)

Beta-lactamase AmpC 62480 Activities

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

Plasmodium falciparum 966862 Activities

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

Thioredoxin reductase 1, cytoplasmic 45279 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

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

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

Properties

Molecular Weight: 413.47	Molecular Weight (Monoisotopic): 413.1838	AlogP: 3.06	#Rotatable Bonds: 6
Polar Surface Area: 105.84	Molecular Species: ACID	HBA: 5	HBD: 2
#RO5 Violations: 0	HBA (Lipinski): 7	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 4.19	CX Basic pKa:	CX LogP: 3.10	CX LogD: 0.06
Aromatic Rings: 2	Heavy Atoms: 30	QED Weighted: 0.71	Np Likeness Score: -0.67

References

1. PubChem BioAssay data set,
2. 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]