(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-6-amino-hexanoyl]amino]-4-amino-4-oxo-butanoyl]amino]-5-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-1-carbamoyl-3-methyl-butyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]carbamoyl]-3-hydroxy-3-oxo-propyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentanoic acid

ID: ALA4291948

Chembl Id: CHEMBL4291948

PubChem CID: 145987386

Max Phase: Preclinical

Molecular Formula: C46H74N14O18

Molecular Weight: 1111.18

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(N)=O

Standard InChI:  InChI=1S/C46H74N14O18/c1-21(2)12-27(38(49)70)55-42(74)29(14-24-18-50-20-51-24)57-45(77)32(17-37(68)69)59-46(78)33(19-61)60-41(73)28(13-22(3)4)56-40(72)26(9-10-35(64)65)54-43(75)30(15-34(48)63)58-39(71)25(8-6-7-11-47)53-44(76)31(16-36(66)67)52-23(5)62/h18,20-22,25-33,61H,6-17,19,47H2,1-5H3,(H2,48,63)(H2,49,70)(H,50,51)(H,52,62)(H,53,76)(H,54,75)(H,55,74)(H,56,72)(H,57,77)(H,58,71)(H,59,78)(H,60,73)(H,64,65)(H,66,67)(H,68,69)/t25-,26-,27-,28-,29-,30-,31-,32-,33-/m0/s1

Standard InChI Key:  BRUQLWZJKDEJBD-MBZPSOJASA-N

Alternative Forms

  1. Parent:

    ALA4291948

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Associated Targets(Human)

HSF1 Tchem Heat shock factor protein 1 (378 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 1111.18Molecular Weight (Monoisotopic): 1110.5306AlogP: #Rotatable Bonds:
Polar Surface Area: Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: CX LogD:
Aromatic Rings: Heavy Atoms: QED Weighted: Np Likeness Score:

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