(S)-1-((6S,9S,12S,15S,18S,21S,24S)-1,28-diamino-12-benzyl-21-(3-guanidinopropyl)-9-(hydroxymethyl)-1-imino-15-isobutyl-18-isopropyl-7,10,13,16,19,22-hexaoxo-6-((S)-pyrrolidine-2-carboxamido)-2,8,11,14,17,20,23-heptaazaoctacosanecarbonyl)pyrrolidine-2-carboxylic acid

ID: ALA5079374

PubChem CID: 166629008

Max Phase: Preclinical

Molecular Formula: C51H86N16O11

Molecular Weight: 1099.35

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)C(C)C

Standard InChI: InChI=1S/C51H86N16O11/c1-29(2)26-36(45(73)66-40(30(3)4)47(75)61-34(19-12-24-59-51(55)56)42(70)62-35(16-8-9-21-52)48(76)67-25-13-20-39(67)49(77)78)63-44(72)37(27-31-14-6-5-7-15-31)64-46(74)38(28-68)65-43(71)33(18-11-23-58-50(53)54)60-41(69)32-17-10-22-57-32/h5-7,14-15,29-30,32-40,57,68H,8-13,16-28,52H2,1-4H3,(H,60,69)(H,61,75)(H,62,70)(H,63,72)(H,64,74)(H,65,71)(H,66,73)(H,77,78)(H4,53,54,58)(H4,55,56,59)/t32-,33-,34-,35-,36-,37-,38-,39-,40-/m0/s1

Standard InChI Key: SEMPWRBZLUVWIO-LCQMPJFHSA-N

Molfile:

 
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M  END

Associated Targets(Human)

KDM1A Tchem Lysine-specific histone demethylase 1 (3916 Activities)

Discover Target: KDM1A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KDM1A Tchem LSD1/CoREST complex (418 Activities)

Discover Target: KDM1A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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: 1099.35	Molecular Weight (Monoisotopic): 1098.6662	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. Kitagawa H, Kikuchi M, Sato S, Watanabe H, Umezawa N, Kato M, Hisamatsu Y, Umehara T, Higuchi T.. (2021) Structure-Based Identification of Potent Lysine-Specific Demethylase 1 Inhibitor Peptides and Temporary Cyclization to Enhance Proteolytic Stability and Cell Growth-Inhibitory Activity., 64 (7.0): [PMID:33754721] [10.1021/acs.jmedchem.0c01371]
2. Dai XJ, Liu Y, Xue LP, Xiong XP, Zhou Y, Zheng YC, Liu HM.. (2021) Reversible Lysine Specific Demethylase 1 (LSD1) Inhibitors: A Promising Wrench to Impair LSD1., 64 (5.0): [PMID:33619958] [10.1021/acs.jmedchem.0c02176]

(S)-1-((6S,9S,12S,15S,18S,21S,24S)-1,28-diamino-12-benzyl-21-(3-guanidinopropyl)-9-(hydroxymethyl)-1-imino-15-isobutyl-18-isopropyl-7,10,13,16,19,22-hexaoxo-6-((S)-pyrrolidine-2-carboxamido)-2,8,11,14,17,20,23-heptaazaoctacosanecarbonyl)pyrrolidine-2-carboxylic acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source