(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-6-amino-2-(2-{2-[(2S,3R)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-aminopropanamido]-5-carbamimidamidopentanamido]-3-hydroxybutanamido]-4-(methylsulfanyl)butanamido]-4-carbamoylbutanamido]-3-hydroxybutanamido]propanamido]-5-carbamimidamidopentanamido]hexanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]acetamido}acetamido)hexanamido]propanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]hexanamido]-4-carbamoylbutanamido]-4-methylpentanamido]propanoic acid

ID: ALA1797647

Max Phase: Preclinical

Molecular Formula: C93H169N35O28S

Molecular Weight: 2257.66

Molecule Type: Protein

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

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

Standard InChI: InChI=1S/C93H169N35O28S/c1-45(2)41-62(83(148)113-49(6)90(155)156)123-79(144)59(28-30-65(98)133)119-75(140)54(22-12-15-34-95)117-77(142)57(25-18-37-107-92(102)103)121-85(150)64-27-20-39-128(64)89(154)48(5)112-74(139)53(21-11-14-33-94)114-68(136)43-109-67(135)42-110-86(151)69(50(7)130)125-84(149)63(44-129)124-78(143)55(23-13-16-35-96)118-76(141)56(24-17-36-106-91(100)101)116-73(138)47(4)111-87(152)70(51(8)131)126-82(147)60(29-31-66(99)134)120-80(145)61(32-40-157-10)122-88(153)71(52(9)132)127-81(146)58(115-72(137)46(3)97)26-19-38-108-93(104)105/h45-64,69-71,129-132H,11-44,94-97H2,1-10H3,(H2,98,133)(H2,99,134)(H,109,135)(H,110,151)(H,111,152)(H,112,139)(H,113,148)(H,114,136)(H,115,137)(H,116,138)(H,117,142)(H,118,141)(H,119,140)(H,120,145)(H,121,150)(H,122,153)(H,123,144)(H,124,143)(H,125,149)(H,126,147)(H,127,146)(H,155,156)(H4,100,101,106)(H4,102,103,107)(H4,104,105,108)/t46-,47-,48-,49-,50+,51+,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-/m0/s1

Standard InChI Key: SNZBTOXJQFMTHW-BOYDWSSTSA-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: Protein	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: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2257.66	Molecular Weight (Monoisotopic): 2256.2597	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. Lohse B, Kristensen JL, Kristensen LH, Agger K, Helin K, Gajhede M, Clausen RP.. (2011) Inhibitors of histone demethylases., 19 (12): [PMID:21596573] [10.1016/j.bmc.2011.01.046]
2. Kumarasinghe IR, Woster PM.. (2014) Synthesis and evaluation of novel cyclic Peptide inhibitors of lysine-specific demethylase 1., 5 (1): [PMID:24883177] [10.1021/ml4002997]
3. McAllister TE, England KS, Hopkinson RJ, Brennan PE, Kawamura A, Schofield CJ.. (2016) Recent Progress in Histone Demethylase Inhibitors., 59 (4): [PMID:26710088] [10.1021/acs.jmedchem.5b01758]
4. He X, Zhang H, Zhang Y, Ye Y, Wang S, Bai R, Xie T, Ye XY.. (2022) Drug discovery of histone lysine demethylases (KDMs) inhibitors (progress from 2018 to present)., 231 [PMID:35101649] [10.1016/j.ejmech.2022.114143]
5. 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]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source