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Compounds
ALA4281330

(3S)-3-acetamido-4-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-3-amino-1-[[(1S)-1-carbamoyl-3-methyl-butyl]carbamoyl]-3-oxo-propyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-3-hydroxy-3-oxo-propyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-1-methyl-2-oxo-ethyl]amino]-4-oxo-butanoic acid

ID: ALA4281330

Chembl Id: CHEMBL4281330

PubChem CID: 145981048

Max Phase: Preclinical

Molecular Formula: C31H51N9O14S

Molecular Weight: 805.86

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(N)=O

Standard InChI: InChI=1S/C31H51N9O14S/c1-13(2)8-17(25(33)48)37-29(52)18(9-22(32)43)38-31(54)21(12-41)40-30(53)20(11-24(46)47)39-27(50)16(6-7-55-5)36-26(49)14(3)34-28(51)19(10-23(44)45)35-15(4)42/h13-14,16-21,41H,6-12H2,1-5H3,(H2,32,43)(H2,33,48)(H,34,51)(H,35,42)(H,36,49)(H,37,52)(H,38,54)(H,39,50)(H,40,53)(H,44,45)(H,46,47)/t14-,16-,17-,18-,19-,20-,21-/m0/s1

Standard InChI Key: RLYYJPAMMKTFOZ-NGFSFWIMSA-N

Alternative Forms

Parent:

ALA4281330
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Associated Targets(Human)

HSF1 Tchem Heat shock factor protein 1 (378 Activities)

Discover Target: HSF1

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: 805.86	Molecular Weight (Monoisotopic): 805.3276	AlogP: -5.48	#Rotatable Bonds: 26
Polar Surface Area: 384.71	Molecular Species: ACID	HBA: 13	HBD: 12
#RO5 Violations: 3	HBA (Lipinski): 23	HBD (Lipinski): 14	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.65	CX Basic pKa: ┄	CX LogP: -6.66	CX LogD: -13.02
Aromatic Rings: ┄	Heavy Atoms: 55	QED Weighted: 0.04	Np Likeness Score: 0.00

References

1. Ran X, Burchfiel ET, Dong B, Rettko NJ, Dunyak BM, Shao H, Thiele DJ, Gestwicki JE.. (2018) Rational design and screening of peptide-based inhibitors of heat shock factor 1 (HSF1)., 26 (19): [PMID:29661622] [10.1016/j.bmc.2018.04.018]

Source

Source(1):

Scientific Literature