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Compounds
ALA72299

(4aR,6S,7R,7aS)-4-Carbamoyl-2-methyl-6-((S)-3-methyl-pentanoyloxy)-7-[2-((S)-3-methyl-pentanoylsulfamoyl)-acetylamino]-2,4a,5,6,7,7a-hexahydro-1H-[2]pyrindine-7-carboxylic acid benzyl ester

ID: ALA72299

Chembl Id: CHEMBL72299

PubChem CID: 15922771

Max Phase: Preclinical

Molecular Formula: C32H46N4O9S

Molecular Weight: 662.81

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC[C@H](C)CC(=O)NS(=O)(=O)CC(=O)N[C@@]1(C(=O)OCc2ccccc2)[C@@H](OC(=O)C[C@@H](C)CC)C[C@H]2C(C(N)=O)=CN(C)C[C@H]21

Standard InChI: InChI=1S/C32H46N4O9S/c1-6-20(3)13-27(37)35-46(42,43)19-28(38)34-32(31(41)44-18-22-11-9-8-10-12-22)25-17-36(5)16-24(30(33)40)23(25)15-26(32)45-29(39)14-21(4)7-2/h8-12,16,20-21,23,25-26H,6-7,13-15,17-19H2,1-5H3,(H2,33,40)(H,34,38)(H,35,37)/t20-,21-,23-,25+,26-,32+/m0/s1

Standard InChI Key: XNOOQRSYDRYCGC-WNNFODHDSA-N

Alternative Forms

Parent:

ALA72299
benzyl (4aR,6S,7R,7aS)-4-carbamoyl-2-methyl-6-[(3S)-3-methylpentanoyl]oxy-7-[[2-[[(3S)-3-methylpentanoyl]sulfamoyl]acetyl]amino]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyridine-7-carboxylate

Associated Targets(Human)

LARS1 Tchem Leucyl-tRNA synthetase (173 Activities)

Discover Target: LARS1

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

VARS1 Tchem Valyl-tRNA synthetase 2 (11 Activities)

Discover Target: VARS1

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

Associated Targets(non-human)

ileS Isoleucyl-tRNA synthetase (49 Activities)

Discover Target: ileS

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

Isoleucyl-tRNA synthetase (30 Activities)

Explore this target

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: 662.81	Molecular Weight (Monoisotopic): 662.2986	AlogP: 1.77	#Rotatable Bonds: 15
Polar Surface Area: 191.27	Molecular Species: ACID	HBA: 10	HBD: 3
#RO5 Violations: 1	HBA (Lipinski): 13	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.97	CX Basic pKa: 0.22	CX LogP: 1.99	CX LogD: 1.05
Aromatic Rings: 1	Heavy Atoms: 46	QED Weighted: 0.23	Np Likeness Score: 0.21

References

1. Banwell MG, Crasto CF, Easton CJ, Forrest AK, Karoli T, March DR, Mensah L, Nairn MR, O'Hanlon PJ, Oldham MD, Yue W.. (2000) Analogues of SB-203207 as inhibitors of tRNA synthetases., 10 (20): [PMID:11055334] [10.1016/s0960-894x(00)00456-x]

Source

Source(1):

Scientific Literature