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Compounds
ALA3746947

N-((1-((2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl)-1H-1,2,3-triazol-4-yl)methyl)-6-((4bS,8aR)-4b,8,8-trimethyl-4b,5,6,7,8,8a-hexahydrodibenzo[a,c]phenazin-2-yloxy)hexanamide

ID: ALA3746947

Chembl Id: CHEMBL3746947

PubChem CID: 71482489

Max Phase: Preclinical

Molecular Formula: C42H50N8O6

Molecular Weight: 762.91

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1cn([C@H]2C[C@H](n3cc(CNC(=O)CCCCCOc4ccc5c(c4)-c4nc6ccccc6nc4[C@@H]4C(C)(C)CCC[C@]54C)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O

Standard InChI: InChI=1S/C42H50N8O6/c1-25-22-49(40(54)46-39(25)53)35-20-32(33(24-51)56-35)50-23-26(47-48-50)21-43-34(52)13-6-5-9-18-55-27-14-15-29-28(19-27)36-37(45-31-12-8-7-11-30(31)44-36)38-41(2,3)16-10-17-42(29,38)4/h7-8,11-12,14-15,19,22-23,32-33,35,38,51H,5-6,9-10,13,16-18,20-21,24H2,1-4H3,(H,43,52)(H,46,53,54)/t32-,33+,35+,38+,42+/m0/s1

Standard InChI Key: OIGNDAJQSNNTRL-YREINFRFSA-N

Alternative Forms

Parent:

ALA3746947
6-[[(4aS,14bR)-1,1,4a-trimethyl-2,3,4,14b-tetrahydrophenanthro[9,10-b]quinoxalin-7-yl]oxy]-N-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]hexanamide

Associated Targets(Human)

MCF7 (126967 Activities)

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

HepG2 (196354 Activities)

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

Bel-7402 (4577 Activities)

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Associated Targets(non-human)

C6 (2371 Activities)

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

H22 (575 Activities)

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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

Calculated Properties

Molecular Weight: 762.91	Molecular Weight (Monoisotopic): 762.3853	AlogP: 5.39	#Rotatable Bonds: 12
Polar Surface Area: 179.14	Molecular Species: NEUTRAL	HBA: 12	HBD: 3
#RO5 Violations: 3	HBA (Lipinski): 14	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 9.96	CX Basic pKa: 1.50	CX LogP: 5.32	CX LogD: 5.31
Aromatic Rings: 5	Heavy Atoms: 56	QED Weighted: 0.14	Np Likeness Score: 0.09

References

1. Zhang D, Liu H, Wei Q, Zhou Q.. (2016) Structure-activity relationship study of anticancer thymidine-quinoxaline conjugates under the low radiance of long wavelength ultraviolet light for photodynamic therapy., 107 [PMID:26584085] [10.1016/j.ejmech.2015.11.006]
2. Yuan Y, Wang Z, Yang R, Qian T, Zhou Q.. (2019) Naphthyl quinoxaline thymidine conjugate is a potent anticancer agent post UVA activation and elicits marked inhibition of tumor growth through vaccination., 171 [PMID:30925340] [10.1016/j.ejmech.2019.03.051]

Source

Source(1):

Scientific Literature