methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(methoxycarbonyl)-17-{[(1,2,3,4-tetrahydroisoquinolin-2-yl)carbonyl]amino}-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraene-10-carboxylate

ID: ALA3037931

PubChem CID: 73354227

Max Phase: Preclinical

Molecular Formula: C56H68N6O9

Molecular Weight: 969.19

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC[C@]1(NC(=O)N2CCc3ccccc3C2)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1

Standard InChI: InChI=1S/C56H68N6O9/c1-8-52(58-51(66)62-25-19-36-15-10-11-16-37(36)32-62)29-35-30-55(49(64)69-6,45-39(20-24-60(31-35)33-52)38-17-12-13-18-42(38)57-45)41-27-40-43(28-44(41)68-5)59(4)47-54(40)22-26-61-23-14-21-53(9-2,46(54)61)48(71-34(3)63)56(47,67)50(65)70-7/h10-18,21,27-28,35,46-48,57,67H,8-9,19-20,22-26,29-33H2,1-7H3,(H,58,66)/t35-,46+,47-,48-,52+,53-,54-,55+,56+/m1/s1

Standard InChI Key: UOEYEGNCJFPLRW-VRYJBHRLSA-N

Molfile:

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M  END

Associated Targets(Human)

HCT-116/VM46 (173 Activities)

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

HCT-116 (91556 Activities)

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

PA-1 (704 Activities)

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

ZR-75-1 (953 Activities)

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

T47D (39041 Activities)

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

MDA-MB-468 (9477 Activities)

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

LS174T (446 Activities)

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

HCC70 (557 Activities)

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

HCC1143 (70 Activities)

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

NCI-H520 (551 Activities)

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

AU565 (191 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

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

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

Calculated Properties

Molecular Weight: 969.19	Molecular Weight (Monoisotopic): 968.5048	AlogP: 5.77	#Rotatable Bonds: 8
Polar Surface Area: 166.21	Molecular Species: BASE	HBA: 12	HBD: 3
#RO5 Violations: 3	HBA (Lipinski): 15	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 10.87	CX Basic pKa: 8.70	CX LogP: 5.77	CX LogD: 3.83
Aromatic Rings: 4	Heavy Atoms: 71	QED Weighted: 0.11	Np Likeness Score: 1.02

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source