(4S)-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-3-methyl-butanoyl]amino]-5-amino-5-oxo-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-6-amino-hexanoyl]amino]acetyl]amino]-6-amino-hexanoyl]amino]-5-amino-5-oxo-pentanoyl]amino]-5-[[(1R)-2-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-5-amino-1-[[(1S)-1-carbamoyl-3-methyl-butyl]carbamoyl]pentyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-3-hydroxy-3-oxo-propyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid

ID: ALA4288525

PubChem CID: 145990735

Max Phase: Preclinical

Molecular Formula: C88H154N24O29S3

Molecular Weight: 2108.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O

Standard InChI:  InChI=1S/C88H154N24O29S3/c1-43(2)35-57(72(94)125)105-75(128)51(21-15-18-32-91)99-85(138)62(41-113)109-82(135)60(38-68(121)122)107-80(133)56(29-34-144-12)103-86(139)63(42-142)110-78(131)54(24-27-67(119)120)101-76(129)52(22-25-64(92)116)100-74(127)50(20-14-17-31-90)97-66(118)40-95-73(126)49(19-13-16-30-89)98-79(132)55(28-33-143-11)102-81(134)59(37-45(5)6)106-77(130)53(23-26-65(93)117)104-87(140)70(46(7)8)111-84(137)61(39-69(123)124)108-88(141)71(47(9)114)112-83(136)58(36-44(3)4)96-48(10)115/h43-47,49-63,70-71,113-114,142H,13-42,89-91H2,1-12H3,(H2,92,116)(H2,93,117)(H2,94,125)(H,95,126)(H,96,115)(H,97,118)(H,98,132)(H,99,138)(H,100,127)(H,101,129)(H,102,134)(H,103,139)(H,104,140)(H,105,128)(H,106,130)(H,107,133)(H,108,141)(H,109,135)(H,110,131)(H,111,137)(H,112,136)(H,119,120)(H,121,122)(H,123,124)/t47-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,70+,71+/m1/s1

Standard InChI Key:  CFDBQHJWHKDTSH-LRHKGCAHSA-N

Molfile:  

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 97100  1  1
100101  1  0
102103  1  0
103105  1  0
105104  2  0
103106  1  6
106107  1  0
107108  1  0
108109  1  0
110111  1  0
111113  1  0
113112  2  0
111114  1  1
114115  1  0
115116  2  0
115117  1  0
118119  1  0
119121  1  0
121120  2  0
119122  1  6
122123  1  0
124125  1  0
125127  1  0
127126  2  0
125128  1  1
128129  1  0
129130  1  0
130131  1  0
131132  1  0
133134  1  0
134136  1  0
136135  2  0
134137  1  6
137138  1  0
138139  1  0
138140  1  0
  1142  1  0
142143  1  0
142144  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4288525

   ---

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: 2108.54

Molecular Weight (Monoisotopic): 2107.0476

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