1-(4((4,6-dimorpholino-1,3,5-triazin-2-yl)amino)phenyl)-2-(4-nitrophenyl)spiro[azetidine-3,9'-xanthen]-4-one

ID: ALA4640701

PubChem CID: 156015299

Max Phase: Preclinical

Molecular Formula: C38H34N8O6

Molecular Weight: 698.74

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: O=C1N(c2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)C(c2ccc([N+](=O)[O-])cc2)C12c1ccccc1Oc1ccccc12

Standard InChI: InChI=1S/C38H34N8O6/c47-34-38(29-5-1-3-7-31(29)52-32-8-4-2-6-30(32)38)33(25-9-13-28(14-10-25)46(48)49)45(34)27-15-11-26(12-16-27)39-35-40-36(43-17-21-50-22-18-43)42-37(41-35)44-19-23-51-24-20-44/h1-16,33H,17-24H2,(H,39,40,41,42)

Standard InChI Key: IKRNBIKMIXLKAP-UHFFFAOYSA-N

Molfile:

 
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M  CHG  2  37   1  39  -1
M  END

Associated Targets(Human)

SW 1116 (147 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

MCF7 (126967 Activities)

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

HEK293 (82097 Activities)

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

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 698.74	Molecular Weight (Monoisotopic): 698.2601	AlogP: 5.38	#Rotatable Bonds: 7
Polar Surface Area: 148.32	Molecular Species: NEUTRAL	HBA: 12	HBD: 1
#RO5 Violations: 3	HBA (Lipinski): 14	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 12.89	CX Basic pKa: 7.34	CX LogP: 6.77	CX LogD: 6.50
Aromatic Rings: 5	Heavy Atoms: 52	QED Weighted: 0.13	Np Likeness Score: -0.88

References

1. Ranjbari S, Behzadi M, Sepehri S, Dadkhah Aseman M, Jarrahpour A, Mohkam M, Ghasemi Y, Reza Akbarizadeh A, Kianpour S, Atioğlu Z, Özdemir N, Akkurt M, Masoud Nabavizadeh S, Turos E.. (2020) Investigations of antiproliferative and antioxidant activity of β-lactam morpholino-1,3,5-triazine hybrids., 28 (8): [PMID:32165076] [10.1016/j.bmc.2020.115408]

1-(4((4,6-dimorpholino-1,3,5-triazin-2-yl)amino)phenyl)-2-(4-nitrophenyl)spiro[azetidine-3,9'-xanthen]-4-one

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source