| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4284740
Max Phase: Preclinical
Molecular Formula: C138H218N38O51S2
Molecular Weight: 3289.61
Molecule Type: Unknown
Associated Items:
Representations
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(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(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
Standard InChI: InChI=1S/C138H218N38O51S2/c1-59(2)33-78(120(209)158-80(35-61(5)6)119(208)155-77(110(142)199)44-102(189)190)156-112(201)67(16)149-131(220)93(52-177)173-138(227)109(69(18)183)176-130(219)92(48-106(197)198)168-136(225)107(65(13)14)174-135(224)97(56-181)171-124(213)84(39-71-25-23-22-24-26-71)151-101(188)51-145-113(202)85(40-72-49-143-57-146-72)162-132(221)95(54-179)172-134(223)96(55-180)169-123(212)83(38-64(11)12)157-115(204)76(30-32-229-21)154-137(226)108(68(17)182)175-116(205)74(27-28-98(139)185)153-118(207)79(34-60(3)4)160-126(215)87(42-99(140)186)163-128(217)90(46-104(193)194)167-122(211)82(37-63(9)10)161-127(216)88(43-100(141)187)164-133(222)94(53-178)170-129(218)91(47-105(195)196)165-114(203)75(29-31-228-20)152-111(200)66(15)148-117(206)89(45-103(191)192)166-121(210)81(36-62(7)8)159-125(214)86(150-70(19)184)41-73-50-144-58-147-73/h22-26,49-50,57-69,74-97,107-109,177-183H,27-48,51-56H2,1-21H3,(H2,139,185)(H2,140,186)(H2,141,187)(H2,142,199)(H,143,146)(H,144,147)(H,145,202)(H,148,206)(H,149,220)(H,150,184)(H,151,188)(H,152,200)(H,153,207)(H,154,226)(H,155,208)(H,156,201)(H,157,204)(H,158,209)(H,159,214)(H,160,215)(H,161,216)(H,162,221)(H,163,217)(H,164,222)(H,165,203)(H,166,210)(H,167,211)(H,168,225)(H,169,212)(H,170,218)(H,171,213)(H,172,223)(H,173,227)(H,174,224)(H,175,205)(H,176,219)(H,189,190)(H,191,192)(H,193,194)(H,195,196)(H,197,198)/t66-,67-,68+,69+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,107-,108-,109-/m0/s1
Standard InChI Key: KYIWVJBMTHWFCH-DBBLBUEYSA-N
Associated Targets(Human)
HSF1 Tchem Heat shock factor protein 1 (378 Activities)
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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 3289.61 | Molecular Weight (Monoisotopic): 3287.5075 | 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):