Representations

Canonical SMILES: Cc1cnc2c(c1)c(Nc1cnccc1C(=O)O)cn2CCN1CCC(F)(F)CC1

Standard InChI: InChI=1S/C21H23F2N5O2/c1-14-10-16-18(26-17-12-24-5-2-15(17)20(29)30)13-28(19(16)25-11-14)9-8-27-6-3-21(22,23)4-7-27/h2,5,10-13,26H,3-4,6-9H2,1H3,(H,29,30)

Standard InChI Key: KDYQCOVJKZYFKX-UHFFFAOYSA-N

Associated Targets(Human)

Lysine-specific demethylase 5B 814 Activities

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

Lysine-specific demethylase 5A 893 Activities

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

A549 127892 Activities

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

Lysine-specific demethylase 4C 1129 Activities

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:	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: 415.44	Molecular Weight (Monoisotopic): 415.1820	AlogP: 3.91	#Rotatable Bonds: 6
Polar Surface Area: 83.28	Molecular Species: ACID	HBA: 6	HBD: 2
#RO5 Violations: 0	HBA (Lipinski): 7	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 3.00	CX Basic pKa: 8.30	CX LogP: 1.50	CX LogD: 1.46
Aromatic Rings: 3	Heavy Atoms: 30	QED Weighted: 0.64	Np Likeness Score: -0.88

References

1. Yang GJ, Wu J, Miao L, Zhu MH, Zhou QJ, Lu XJ, Lu JF, Leung CH, Ma DL, Chen J.. (2021) Pharmacological inhibition of KDM5A for cancer treatment., 226 [PMID:34555614] [10.1016/j.ejmech.2021.113855]

Source

Source(1):

Scientific Literature