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

ID: ALA4277867

PubChem CID: 145982050

Max Phase: Preclinical

Molecular Formula: C51H85N15O16S

Molecular Weight: 1196.40

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C51H85N15O16S/c1-25(2)19-35(42(54)73)64-44(75)28(6)57-45(76)32(12-14-40(69)70)62-51(82)38(22-39(53)68)66-47(78)33(13-15-41(71)72)63-50(81)37(21-30-23-55-24-56-30)65-46(77)31(11-9-10-17-52)61-48(79)34(16-18-83-8)60-43(74)27(5)58-49(80)36(20-26(3)4)59-29(7)67/h23-28,31-38H,9-22,52H2,1-8H3,(H2,53,68)(H2,54,73)(H,55,56)(H,57,76)(H,58,80)(H,59,67)(H,60,74)(H,61,79)(H,62,82)(H,63,81)(H,64,75)(H,65,77)(H,66,78)(H,69,70)(H,71,72)/t27-,28-,31-,32-,33-,34-,35-,36-,37-,38-/m0/s1

Standard InChI Key:  GDBCKDIHIOBLHR-DOBCTSTBSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4277867

   ---

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

Calculated Properties

Molecular Weight: 1196.40

Molecular Weight (Monoisotopic): 1195.6019

AlogP: ┄

#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

Source(1):

• Scientific Literature