(S)-2-((S)-2-((S)-2-((S)-4-amino-2-((S)-1-((S)-6-amino-2-((S)-2-((S)-4-amino-2-((S)-1-((S)-2-((S)-2-((S)-1-((6S,9S,12S,15S,18S,21S,24S)-1-amino-24-(4-aminobutyl)-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-heptaazapentacosane)pyrrolidine-2-carboxamido)-3-hydroxypropanamido)-3-carboxypropanoyl)pyrrolidine-2-carboxamido)-4-oxobutanamido)-5-guanidinopentanamido)hexanoyl)pyrrolidine-2-carboxamido)-4-oxobutanamido)-3-(4-hydroxyphenyl)propanamido)-3-hydroxypropanamido)pentanedioic acid

ID: ALA5287743

Max Phase: Preclinical

Molecular Formula: C105H167N33O31

Molecular Weight: 2387.69

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)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C

Standard InChI:  InChI=1S/C105H167N33O31/c1-54(2)45-66(126-87(153)67(46-56-19-6-5-7-20-56)128-93(159)73(52-140)132-86(152)61(25-14-40-118-104(112)113)120-83(149)59-23-12-38-116-59)91(157)135-82(55(3)4)98(164)122-62(26-15-41-119-105(114)115)85(151)124-64(22-9-11-37-107)100(166)137-43-17-29-77(137)97(163)134-74(53-141)94(160)131-71(50-81(147)148)101(167)138-44-18-28-76(138)96(162)129-69(48-78(108)143)89(155)121-60(24-13-39-117-103(110)111)84(150)123-63(21-8-10-36-106)99(165)136-42-16-27-75(136)95(161)130-70(49-79(109)144)90(156)127-68(47-57-30-32-58(142)33-31-57)88(154)133-72(51-139)92(158)125-65(102(168)169)34-35-80(145)146/h5-7,19-20,30-33,54-55,59-77,82,116,139-142H,8-18,21-29,34-53,106-107H2,1-4H3,(H2,108,143)(H2,109,144)(H,120,149)(H,121,155)(H,122,164)(H,123,150)(H,124,151)(H,125,158)(H,126,153)(H,127,156)(H,128,159)(H,129,162)(H,130,161)(H,131,160)(H,132,152)(H,133,154)(H,134,163)(H,135,157)(H,145,146)(H,147,148)(H,168,169)(H4,110,111,117)(H4,112,113,118)(H4,114,115,119)/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,82-/m0/s1

Standard InChI Key:  QQPOJEUOIDVOMC-NVTBKHRPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5287743

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2387.69

Molecular Weight (Monoisotopic): 2386.2506

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. 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]

Source

Source(1):

• Scientific Literature