(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-[[(1S)-1-[[(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]carbamoyl]-3-hydroxy-3-oxo-propyl]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: ALA4293406

Chembl Id: CHEMBL4293406

PubChem CID: 145987449

Max Phase: Preclinical

Molecular Formula: C75H120N22O31S

Molecular Weight: 1857.98

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)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/C75H120N22O31S/c1-32(2)18-41(60(79)113)87-70(123)46(23-54(78)102)92-74(127)51(29-98)97-73(126)50(27-59(111)112)93-64(117)40(15-17-129-9)84-61(114)35(7)82-65(118)48(25-57(107)108)94-66(119)42(19-33(3)4)89-68(121)44(21-37-28-80-31-81-37)90-72(125)49(26-58(109)110)95-75(128)52(30-99)96-67(120)43(20-34(5)6)88-63(116)39(13-14-55(103)104)86-69(122)45(22-53(77)101)91-62(115)38(12-10-11-16-76)85-71(124)47(24-56(105)106)83-36(8)100/h28,31-35,38-52,98-99H,10-27,29-30,76H2,1-9H3,(H2,77,101)(H2,78,102)(H2,79,113)(H,80,81)(H,82,118)(H,83,100)(H,84,114)(H,85,124)(H,86,122)(H,87,123)(H,88,116)(H,89,121)(H,90,125)(H,91,115)(H,92,127)(H,93,117)(H,94,119)(H,95,128)(H,96,120)(H,97,126)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)/t35-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-/m0/s1

Standard InChI Key:  PSBQMJTVYDALRQ-PQMKOXKCSA-N

Alternative Forms

1. Parent:

   

   ALA4293406

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1857.98

Molecular Weight (Monoisotopic): 1856.8211

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