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Compounds
ALA423151

(6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-6-phenyl-hexyl)-4,7-dihydroxy-6-isopropylcarbamoyloxy-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

ID: ALA423151

Chembl Id: CHEMBL423151

PubChem CID: 44353058

Max Phase: Preclinical

Molecular Formula: C29H37NO14

Molecular Weight: 623.61

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)NC(C)C)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1

Standard InChI: InChI=1S/C29H37NO14/c1-14(2)30-26(39)42-21-20(32)27(43-22(23(33)34)28(40,24(35)36)29(21,44-27)25(37)38)12-11-15(3)19(41-17(5)31)16(4)13-18-9-7-6-8-10-18/h6-10,14,16,19-22,32,40H,3,11-13H2,1-2,4-5H3,(H,30,39)(H,33,34)(H,35,36)(H,37,38)/t16-,19-,20-,21-,22?,27?,28?,29?/m1/s1

Standard InChI Key: KCMGFZYIWYWQTG-JVDZYOIDSA-N

Alternative Forms

Parent:

ALA423151
(6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-6-phenyl-hexyl)-4,7-dihydroxy-6-isopropylcarbamoyloxy-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

Associated Targets(non-human)

Fdft1 Squalene synthetase (891 Activities)

Discover Target: Fdft1

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

Fdft1 Squalene synthetase (34 Activities)

Discover Target: Fdft1

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: 623.61	Molecular Weight (Monoisotopic): 623.2214	AlogP: 0.85	#Rotatable Bonds: 13
Polar Surface Area: 235.45	Molecular Species: ACID	HBA: 11	HBD: 6
#RO5 Violations: 3	HBA (Lipinski): 15	HBD (Lipinski): 6	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 2.82	CX Basic pKa:	CX LogP: 2.19	CX LogD: -6.59
Aromatic Rings: 1	Heavy Atoms: 44	QED Weighted: 0.13	Np Likeness Score: 1.72

References

1. Ponpipom MM, Girotra NN, Bugianesi RL, Roberts CD, Berger GD, Burk RM, Marquis RW, Parsons WH, Bartizal KF, Bergstom JD.. (1994) Structure-activity relationships of C1 and C6 side chains of zaragozic acid A derivatives., 37 (23): [PMID:7966163] [10.1021/jm00049a022]

Source

Source(1):

Scientific Literature