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Compounds
ALA3085552

1N-(2-{2-[3-(2,6,10-trihydroxy-4a,6b-dimethylperhydrocyclopenta[3,4]cyclobuta[a]phenanthren-7-yl)butylcarboxamido]ethylamino}ethyl)-4-(4,7,11-trihydroxy-9a,11a-dimethylperhydrocyclopenta[a]phenanthren-1-yl)pentanamide

ID: ALA3085552

Chembl Id: CHEMBL3085552

PubChem CID: 76309791

Max Phase: Preclinical

Molecular Formula: C52H89N3O8

Molecular Weight: 884.30

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C[C@H](CCC(=O)NCCNCCNC(=O)CC[C@H](C)[C@H]1CCC2C3C(C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O)[C@H]1CCC2C3C(C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O

Standard InChI: InChI=1S/C52H89N3O8/c1-29(35-9-11-37-47-39(27-43(60)51(35,37)5)49(3)17-15-33(56)23-31(49)25-41(47)58)7-13-45(62)54-21-19-53-20-22-55-46(63)14-8-30(2)36-10-12-38-48-40(28-44(61)52(36,38)6)50(4)18-16-34(57)24-32(50)26-42(48)59/h29-44,47-48,53,56-61H,7-28H2,1-6H3,(H,54,62)(H,55,63)/t29-,30+,31?,32?,33-,34-,35-,36-,37?,38?,39?,40?,41-,42-,43-,44-,47?,48?,49+,50+,51-,52-/m1/s1

Standard InChI Key: RHWYYLHHMOGFMD-RBVVOWSISA-N

Alternative Forms

Parent:

ALA3085552
(4R)-4-[(3R,7R,10S,12R,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-[2-[[(4S)-4-[(3R,7R,10S,12R,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,

Associated Targets(Human)

HEp-2 (3859 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

Associated Targets(non-human)

Candida albicans (78123 Activities)

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

Benjaminiella (5 Activities)

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

Yarrowia lipolytica (267 Activities)

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

Molecule Features

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 884.30	Molecular Weight (Monoisotopic): 883.6650	AlogP: 5.56	#Rotatable Bonds: 14
Polar Surface Area: 191.61	Molecular Species: BASE	HBA: 9	HBD: 9
#RO5 Violations: 3	HBA (Lipinski): 11	HBD (Lipinski): 9	#RO5 Violations (Lipinski): 4
CX Acidic pKa: ┄	CX Basic pKa: 8.82	CX LogP: 3.26	CX LogD: 1.83
Aromatic Rings: ┄	Heavy Atoms: 63	QED Weighted: 0.10	Np Likeness Score: 1.12

References

1. Salunke DB, Hazra BG, Pore VS, Bhat MK, Nahar PB, Deshpande MV.. (2004) New steroidal dimers with antifungal and antiproliferative activity., 47 (6): [PMID:14998344] [10.1021/jm030376y]

Source

Source(1):

Scientific Literature