C-37-epi-diazonamide A

ID: ALA2304199

PubChem CID: 71716659

Max Phase: Preclinical

Molecular Formula: C40H34Cl2N6O6

Molecular Weight: 765.65

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](O)C(C)C)Cc2ccc3c(c2)[C@]24c5cccc(c5N[C@@H]2O3)-c2cccc3[nH]c(Cl)c(c23)-c2oc(nc2Cl)-c2nc1oc24

Standard InChI: InChI=1S/C40H34Cl2N6O6/c1-15(2)27-37-46-29-32(54-37)40-20-9-5-8-19(18-7-6-10-22-25(18)26(33(41)43-22)31-34(42)48-38(29)53-31)28(20)47-39(40)52-24-12-11-17(13-21(24)40)14-23(35(50)45-27)44-36(51)30(49)16(3)4/h5-13,15-16,23,27,30,39,43,47,49H,14H2,1-4H3,(H,44,51)(H,45,50)/t23-,27-,30+,39+,40-/m0/s1

Standard InChI Key: YKBUODYYSZSEIY-LSVFQGQESA-N

Molfile:

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M  END

Associated Targets(Human)

1A9 (618 Activities)

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

PC-3 (62116 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

A549 (127892 Activities)

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

A2780 (11979 Activities)

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

1A9/ptx-10 (150 Activities)

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

Natural Product: Yes	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: Yes

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: 765.65	Molecular Weight (Monoisotopic): 764.1917	AlogP: 7.11	#Rotatable Bonds: 4
Polar Surface Area: 167.54	Molecular Species: NEUTRAL	HBA: 9	HBD: 5
#RO5 Violations: 2	HBA (Lipinski): 12	HBD (Lipinski): 5	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 10.37	CX Basic pKa: ┄	CX LogP: 5.45	CX LogD: 5.45
Aromatic Rings: 6	Heavy Atoms: 54	QED Weighted: 0.13	Np Likeness Score: 0.81

References

1. Nicolaou KC.. (2005) Joys of molecules. 2. Endeavors in chemical biology and medicinal chemistry., 48 (18): [PMID:16134928] [10.1021/jm050524f]
2. Nicolaou KC.. (2005) Joys of molecules. 2. Endeavors in chemical biology and medicinal chemistry., 48 (18): [PMID:16134928] [10.1021/jm050524f]

C-37-epi-diazonamide A

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source