Representations

Canonical SMILES: CCC(C)c1cc(-c2cc3c(CC(C)C)cc(-c4cc5c(C(C)C)cccc5nc4OC)cc3nc2OC)cc2nc(OC)ccc12

Standard InChI: InChI=1S/C41H45N3O3/c1-10-25(6)31-18-28(20-37-30(31)14-15-39(42-37)45-7)33-21-32-26(16-23(2)3)17-27(19-38(32)44-41(33)47-9)34-22-35-29(24(4)5)12-11-13-36(35)43-40(34)46-8/h11-15,17-25H,10,16H2,1-9H3

Standard InChI Key: CIGZJTJSUNJUNI-UHFFFAOYSA-N

Associated Targets(Human)

Bcl-xL/BAK 60 Activities

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

Bcl-xL/BAX 4 Activities

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

Bcl-xL/BH3-interacting domain death agonist 15 Activities

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

Bcl-xL/Bcl-2-like protein 11 53 Activities

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

Bcl-xL/Bcl-2-binding component 3 27 Activities

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

Apoptosis regulator BAX/Bcl-2 1 Activities

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

Apoptosis regulator BAX/Bcl-2-related protein A1 1 Activities

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

Apoptosis regulator BAX/Induced myeloid leukemia cell differentiation protein Mcl-1 7 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: 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: 627.83	Molecular Weight (Monoisotopic): 627.3461	AlogP: 10.53	#Rotatable Bonds: 10
Polar Surface Area: 66.36	Molecular Species: NEUTRAL	HBA: 6	HBD: 0
#RO5 Violations: 2	HBA (Lipinski): 6	HBD (Lipinski): 0	#RO5 Violations (Lipinski): 2
CX Acidic pKa:	CX Basic pKa: 2.83	CX LogP: 11.68	CX LogD: 11.68
Aromatic Rings: 6	Heavy Atoms: 47	QED Weighted: 0.15	Np Likeness Score: -0.19

References

1. Broch S, Hénon H, Debaud AL, Fogeron ML, Bonnefoy-Bérard N, Anizon F, Moreau P.. (2010) Synthesis and biological activities of new di- and trimeric quinoline derivatives., 18 (19): [PMID:20800501] [10.1016/j.bmc.2010.07.029]

Source

Source(1):

Scientific Literature