Microcionamide D

ID: ALA4171907

PubChem CID: 145950738

Max Phase: Preclinical

Molecular Formula: C45H73N7O7S2

Molecular Weight: 888.25

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@H](C)[C@H](C)C(=O)N[C@H]1CSSC[C@@H](C(=O)N/C=C\c2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC1=O

Standard InChI: InChI=1S/C45H73N7O7S2/c1-12-26(6)31(11)39(53)47-34-25-61-60-24-33(40(54)46-23-22-32-20-18-17-19-21-32)48-42(56)35(27(7)13-2)50-44(58)37(29(9)15-4)52-45(59)38(30(10)16-5)51-43(57)36(28(8)14-3)49-41(34)55/h17-23,26-31,33-38H,12-16,24-25H2,1-11H3,(H,46,54)(H,47,53)(H,48,56)(H,49,55)(H,50,58)(H,51,57)(H,52,59)/b23-22-/t26-,27-,28-,29-,30-,31-,33-,34-,35-,36-,37-,38-/m0/s1

Standard InChI Key: HYHXRSJNXUIXJF-GDURTJPFSA-N

Molfile:

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M  END

Associated Targets(Human)

Ramos (1218 Activities)

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

HL-60 (67320 Activities)

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

NOMO-1 (191 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

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: 888.25	Molecular Weight (Monoisotopic): 887.5013	AlogP: 4.94	#Rotatable Bonds: 15
Polar Surface Area: 203.70	Molecular Species: NEUTRAL	HBA: 9	HBD: 7
#RO5 Violations: 2	HBA (Lipinski): 14	HBD (Lipinski): 7	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.58	CX Basic pKa: ┄	CX LogP: 5.61	CX LogD: 5.61
Aromatic Rings: 1	Heavy Atoms: 61	QED Weighted: 0.12	Np Likeness Score: 0.54

References

1. Mokhlesi A, Stuhldreier F, Wex KW, Berscheid A, Hartmann R, Rehberg N, Sureechatchaiyan P, Chaidir C, Kassack MU, Kalscheuer R, Brötz-Oesterhelt H, Wesselborg S, Stork B, Daletos G, Proksch P.. (2017) Cyclic Cystine-Bridged Peptides from the Marine Sponge Clathria basilana Induce Apoptosis in Tumor Cells and Depolarize the Bacterial Cytoplasmic Membrane., 80 (11): [PMID:29094598] [10.1021/acs.jnatprod.7b00477]

Microcionamide D

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source