(7S,24S,27S,30S,33S,36S,39S,42S)-36-((1H-imidazol-5-yl)methyl)-42-((2S,5S,8S,11S)-14-amino-5-(3-guanidinopropyl)-11-(hydroxymethyl)-2,8-dimethyl-4,7,10,13-tetraoxo-3,6,9,12-tetraazatetradecanamido)-27-(4-aminobutyl)-7-carbamoyl-1-(2-carboxy-6-(6-hydroxy-3-oxo-3H-xanthen-9-yl)phenyl)-30-(3-guanidinopropyl)-24-(hydroxymethyl)-33-isobutyl-39-isopropyl-1,9,16,23,26,29,32,35,38,41-decaoxo-2,8,15,22,25,28,31,34,37,40-decaazapentatetracontan-45-oic acid

ID: ALA1082288

Max Phase: Preclinical

Molecular Formula: C95H142N26O26

Molecular Weight: 2064.34

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)NCCCCCC(=O)NCCCCCC(=O)N[C@@H](CCCCNC(=O)c1c(C(=O)O)cccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(N)=O)C(C)C

Standard InChI: InChI=1S/C95H142N26O26/c1-50(2)41-67(118-89(141)68(42-55-45-102-49-109-55)119-92(144)79(51(3)4)121-87(139)66(33-34-76(130)131)115-82(134)52(5)110-84(136)64(25-19-39-106-94(98)99)114-81(133)53(6)111-90(142)70(48-123)113-75(129)46-108-54(7)124)88(140)117-65(26-20-40-107-95(100)101)85(137)116-63(24-12-14-35-96)86(138)120-69(47-122)83(135)104-37-16-8-10-27-73(127)103-36-15-9-11-28-74(128)112-62(80(97)132)23-13-17-38-105-91(143)78-60(21-18-22-61(78)93(145)146)77-58-31-29-56(125)43-71(58)147-72-44-57(126)30-32-59(72)77/h18,21-22,29-32,43-45,49-53,62-70,79,122-123,125H,8-17,19-20,23-28,33-42,46-48,96H2,1-7H3,(H2,97,132)(H,102,109)(H,103,127)(H,104,135)(H,105,143)(H,108,124)(H,110,136)(H,111,142)(H,112,128)(H,113,129)(H,114,133)(H,115,134)(H,116,137)(H,117,140)(H,118,141)(H,119,144)(H,120,138)(H,121,139)(H,130,131)(H,145,146)(H4,98,99,106)(H4,100,101,107)/t52-,53-,62-,63-,64-,65-,66-,67-,68-,69-,70-,79-/m0/s1

Standard InChI Key: UUCMVZMMEMCWDP-JTVDXHOOSA-N

Molfile:

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 15122  1  0
 51131  2  0
 18118  1  0
118 12  1  0
132 52  1  0
 46132  1  0
123 23  1  0
 22123  1  0
133 58  1  0
 54133  1  0
  7116  1  0
 64134  1  0
 28124  1  0
135 65  1  0
 60135  1  0
 12119  1  0
 68136  1  0
125 30  1  0
 25125  1  0
137 69  1  0
 67137  1  0
  3115  1  0
115  4  1  0
  1138  1  0
126 36  1  0
 32126  1  0
 74139  1  0
139 76  1  0
 12120  2  0
140104  1  0
114140  1  0
127 40  1  0
 43127  1  0
 94141  1  0
  6117  1  0
117  8  1  0
106142  1  0
128 44  1  0
 38128  1  0
109143  1  0
 11121  1  0
121 13  1  0
108144  1  1
 81144  1  0
138145  1  0
 13 16  1  1
145146  1  0
 16 17  1  0
145147  2  0
M  END

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

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: 2064.34	Molecular Weight (Monoisotopic): 2063.0589	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. Karatas H, Townsend EC, Bernard D, Dou Y, Wang S.. (2010) Analysis of the binding of mixed lineage leukemia 1 (MLL1) and histone 3 peptides to WD repeat domain 5 (WDR5) for the design of inhibitors of the MLL1-WDR5 interaction., 53 (14): [PMID:20575550] [10.1021/jm100139b]
2. Karatas, Hacer H, Townsend, Elizabeth C EC, Bernard, Denzil D, Dou, Yali Y and Wang, Shaomeng S. 2010-07-22 Analysis of the binding of mixed lineage leukemia 1 (MLL1) and histone 3 peptides to WD repeat domain 5 (WDR5) for the design of inhibitors of the MLL1-WDR5 interaction. [PMID:20575550]
3. Bolshan, Yuri Y and 16 more authors. 2013-03-14 Synthesis, Optimization, and Evaluation of Novel Small Molecules as Antagonists of WDR5-MLL Interaction. [PMID:24900672]
4. Getlik, Matthäus M and 17 more authors. 2016-03-24 Structure-Based Optimization of a Small Molecule Antagonist of the Interaction Between WD Repeat-Containing Protein 5 (WDR5) and Mixed-Lineage Leukemia 1 (MLL1). [PMID:26958703]
5. Li, Dong-Dong DD and 9 more authors. 2016-08-08 Structure-based design and synthesis of small molecular inhibitors disturbing the interaction of MLL1-WDR5. [PMID:27116709]
6. Li, Dong-Dong DD and 8 more authors. 2016-11-29 High-affinity small molecular blockers of mixed lineage leukemia 1 (MLL1)-WDR5 interaction inhibit MLL1 complex H3K4 methyltransferase activity. [PMID:27598236]
7. Li, Dong-Dong DD and 5 more authors. 2016-11-15 Structure-based design of ester compounds to inhibit MLL complex catalytic activity by targeting mixed lineage leukemia 1 (MLL1)-WDR5 interaction. [PMID:27720555]
8. Wang, Feng F and 17 more authors. 2018-07-12 Discovery of Potent 2-Aryl-6,7-dihydro-5 H-pyrrolo[1,2- a]imidazoles as WDR5-WIN-Site Inhibitors Using Fragment-Based Methods and Structure-Based Design. [PMID:29889518]
9. Ye, Xiaoqing X and 11 more authors. 2019-02-15 The identification of novel small-molecule inhibitors targeting WDR5-MLL1 interaction through fluorescence polarization based high-throughput screening. [PMID:30626558]
10. Tian, Jianhua and 24 more authors. 2020-01-23 Discovery and Structure-Based Optimization of Potent and Selective WD Repeat Domain 5 (WDR5) Inhibitors Containing a Dihydroisoquinolinone Bicyclic Core. [PMID:31858797]
11. Chacón Simon, Selena and 14 more authors. 2020-04-23 Discovery of WD Repeat-Containing Protein 5 (WDR5)-MYC Inhibitors Using Fragment-Based Methods and Structure-Based Design. [PMID:32223236]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source