4-[[3-[[3-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-3-amino-1-[[(1S)-1-[[(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]carbamoyl]-4-hydroxy-4-oxo-butyl]carbamoyl]-3-oxo-propyl]carbamoyl]pentyl]carbamoyl]-3-hydroxy-3-oxo-propyl]amino]-3-oxo-propyl]amino]-3-oxo-propyl]carbamoyl]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid

ID: ALA4282794

Chembl Id: CHEMBL4282794

PubChem CID: 145981106

Max Phase: Preclinical

Molecular Formula: C100H140N24O38S

Molecular Weight: 2318.42

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(=O)CCNC(=O)CCNC(=O)c1ccc(C(=O)O)c(C2c3ccc(O)cc3OC3=CC(=O)C=CC32)c1)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/C100H140N24O38S/c1-44(2)27-59(83(104)143)114-94(154)64(35-74(103)130)119-98(158)69(41-125)124-97(157)68(39-81(141)142)120-88(148)58(22-26-163-8)111-84(144)47(7)109-89(149)66(37-79(137)138)121-90(150)60(28-45(3)4)116-92(152)62(31-49-40-105-43-108-49)117-96(156)67(38-80(139)140)122-99(159)70(42-126)123-91(151)61(29-46(5)6)115-87(147)57(18-19-77(133)134)113-93(153)63(34-73(102)129)118-86(146)56(11-9-10-23-101)112-95(155)65(36-78(135)136)110-76(132)21-24-106-75(131)20-25-107-85(145)48-12-15-52(100(160)161)55(30-48)82-53-16-13-50(127)32-71(53)162-72-33-51(128)14-17-54(72)82/h12-17,30,32-33,40,43-47,53,56-70,82,125-126,128H,9-11,18-29,31,34-39,41-42,101H2,1-8H3,(H2,102,129)(H2,103,130)(H2,104,143)(H,105,108)(H,106,131)(H,107,145)(H,109,149)(H,110,132)(H,111,144)(H,112,155)(H,113,153)(H,114,154)(H,115,147)(H,116,152)(H,117,156)(H,118,146)(H,119,158)(H,120,148)(H,121,150)(H,122,159)(H,123,151)(H,124,157)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H,160,161)/t47-,53?,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,82?/m0/s1

Standard InChI Key:  NRUDKWCWETWQQK-KURBARKFSA-N

Alternative Forms

1. Parent:

   

   ALA4282794

   ---

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: 2318.42

Molecular Weight (Monoisotopic): 2316.9481

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