(6S,9S,12S,14aR)-6-sec-Butyl-9-[2-(3,5-dimethoxy-phenyl)-1H-indol-3-ylmethyl]-12-(6-oxo-octyl)-decahydro-4a,7,10,13-tetraaza-benzocyclododecene-5,8,11,14-tetraone

ID: ALA1793985

PubChem CID: 56657802

Max Phase: Preclinical

Molecular Formula: C41H55N5O7

Molecular Weight: 729.92

Molecule Type: Protein

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c(-c3cc(OC)cc(OC)c3)[nH]c3ccccc23)NC1=O

Standard InChI: InChI=1S/C41H55N5O7/c1-6-25(3)36-41(51)46-20-14-13-19-35(46)40(50)43-33(18-10-8-9-15-27(47)7-2)38(48)44-34(39(49)45-36)24-31-30-16-11-12-17-32(30)42-37(31)26-21-28(52-4)23-29(22-26)53-5/h11-12,16-17,21-23,25,33-36,42H,6-10,13-15,18-20,24H2,1-5H3,(H,43,50)(H,44,48)(H,45,49)/t25-,33-,34-,35+,36-/m0/s1

Standard InChI Key: UCPPLLAVVTUHRE-JPLZCZSMSA-N

Molfile:

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M  END

Associated Targets(non-human)

HD1 Histone deacetylase (38 Activities)

Discover Target: HD1

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

Plasmodium falciparum (966862 Activities)

Explore this target

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

Eimeria tenella (990 Activities)

Explore this target

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: Protein	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: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 729.92	Molecular Weight (Monoisotopic): 729.4101	AlogP: 5.22	#Rotatable Bonds: 14
Polar Surface Area: 158.93	Molecular Species: NEUTRAL	HBA: 7	HBD: 4
#RO5 Violations: 2	HBA (Lipinski): 12	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 10.78	CX Basic pKa: ┄	CX LogP: 4.92	CX LogD: 4.92
Aromatic Rings: 3	Heavy Atoms: 53	QED Weighted: 0.17	Np Likeness Score: 0.86

References

1. Colletti SL, Myers RW, Darkin-Rattray SJ, Gurnett AM, Dulski PM, Galuska S, Allocco JJ, Ayer MB, Li C, Lim J, Crumley TM, Cannova C, Schmatz DM, Wyvratt MJ, Fisher MH, Meinke PT.. (2001) Broad spectrum antiprotozoal agents that inhibit histone deacetylase: structure-activity relationships of apicidin. Part 2., 11 (2): [PMID:11206439] [10.1016/s0960-894x(00)00605-3]

(6S,9S,12S,14aR)-6-sec-Butyl-9-[2-(3,5-dimethoxy-phenyl)-1H-indol-3-ylmethyl]-12-(6-oxo-octyl)-decahydro-4a,7,10,13-tetraaza-benzocyclododecene-5,8,11,14-tetraone

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source