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Compounds
ALA455501

(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetoxy-3,11-dihydroxy-4,4,10,13-tetramethyl-17-((R)-6-methyl-5-methyleneheptan-2-yl)-2,3,4,5,6,7,10,11,12,13,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl 2-(tert-butoxycarbonylamino)acetate

ID: ALA455501

Chembl Id: CHEMBL455501

PubChem CID: 3011646

Max Phase: Preclinical

Molecular Formula: C39H61NO8

Molecular Weight: 671.92

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](OC(=O)CNC(=O)OC(C)(C)C)[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C

Standard InChI: InChI=1S/C39H61NO8/c1-21(2)22(3)13-14-23(4)26-16-17-27-25-15-18-29-37(9,10)33(44)28(47-30(42)20-40-35(45)48-36(6,7)8)19-38(29,11)31(25)32(43)34(39(26,27)12)46-24(5)41/h17,21,23,26,28-29,32-34,43-44H,3,13-16,18-20H2,1-2,4-12H3,(H,40,45)/t23-,26-,28-,29+,32-,33+,34+,38+,39-/m1/s1

Standard InChI Key: BBCAXMVYZQZZTA-VZPOJDNXSA-N

Alternative Forms

Parent:

ALA455501
(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetoxy-3,11-dihydroxy-4,4,10,13-tetramethyl-17-((R)-6-methyl-5-methyleneheptan-2-yl)-2,3,4,5,6,7,10,11,12,13,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl 2-(tert-butoxycarbonylamino)acetate

Associated Targets(non-human)

pol Human immunodeficiency virus type 1 integrase (9041 Activities)

Discover Target: pol

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

ecoRIR Type-2 restriction enzyme EcoRI (39 Activities)

Discover Target: ecoRIR

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: 671.92	Molecular Weight (Monoisotopic): 671.4397	AlogP: 6.81	#Rotatable Bonds: 9
Polar Surface Area: 131.39	Molecular Species: NEUTRAL	HBA: 8	HBD: 3
#RO5 Violations: 2	HBA (Lipinski): 9	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 13.07	CX Basic pKa: ┄	CX LogP: 5.57	CX LogD: 5.57
Aromatic Rings: ┄	Heavy Atoms: 48	QED Weighted: 0.14	Np Likeness Score: 2.58

References

1. Singh SB, Ondeyka JG, Schleif WA, Felock P, Hazuda DJ.. (2003) Chemistry and structure-activity relationship of HIV-1 integrase inhibitor integracide B and related natural products., 66 (10): [PMID:14575434] [10.1021/np030211s]

Source

Source(1):

Scientific Literature