(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,15Z,20S)-8-(carboxymethyl)-20-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxo-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-6-guanidino-hexanoyl]amino]-6-guanidino-hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-6-guanidino-hexanoyl]amino]-5-isobutyl-11,20-dimethyl-2-[(1S)-1-methylpropyl]-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-butanoyl]amino]-6-guanidino-hexanoyl]amino]-6-guanidino-hexanoyl]amino]-3-methyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-guanidino-hexanoic acid

ID: ALA5178520

PubChem CID: 168276246

Max Phase: Preclinical

Molecular Formula: C128H209N43O25

Molecular Weight: 2750.36

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@](C)(NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(N)=O)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)O)C(C)C)C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC1=O

Standard InChI:  InChI=1S/C128H209N43O25/c1-13-73(10)100-116(191)161-89(58-70(4)5)106(181)160-92(63-97(174)175)112(187)170-127(11,119(195)165-91(61-76-66-143-68-152-76)109(184)167-98(71(6)7)114(189)157-84(43-24-32-52-146-123(135)136)103(178)154-85(44-25-33-53-147-124(137)138)105(180)166-99(72(8)9)115(190)162-90(59-74-64-150-80-39-20-18-37-77(74)80)108(183)158-87(118(193)194)46-27-35-55-149-126(141)142)48-28-16-14-15-17-29-49-128(12,120(196)168-100)169-111(186)86(45-26-34-54-148-125(139)140)156-113(188)95-47-36-56-171(95)117(192)93(60-75-65-151-81-40-21-19-38-78(75)81)163-104(179)83(42-23-31-51-145-122(133)134)153-102(177)82(41-22-30-50-144-121(131)132)155-110(185)94(67-172)164-107(182)88(57-69(2)3)159-101(176)79(129)62-96(130)173/h14-15,18-21,37-40,64-66,68-73,79,82-95,98-100,150-151,172H,13,16-17,22-36,41-63,67,129H2,1-12H3,(H2,130,173)(H,143,152)(H,153,177)(H,154,178)(H,155,185)(H,156,188)(H,157,189)(H,158,183)(H,159,176)(H,160,181)(H,161,191)(H,162,190)(H,163,179)(H,164,182)(H,165,195)(H,166,180)(H,167,184)(H,168,196)(H,169,186)(H,170,187)(H,174,175)(H,193,194)(H4,131,132,144)(H4,133,134,145)(H4,135,136,146)(H4,137,138,147)(H4,139,140,148)(H4,141,142,149)/b15-14-/t73-,79-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,98-,99-,100-,127-,128-/m0/s1

Standard InChI Key:  UCRMPKKNCYTAAU-RPNSJRBHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5178520

   ---

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: 2750.36

Molecular Weight (Monoisotopic): 2748.6405

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. Koelman EMR, Yeste-Vázquez A, Grossmann TN..  (2022)  Targeting the interaction of β-catenin and TCF/LEF transcription factors to inhibit oncogenic Wnt signaling.,  70  [PMID:35841828] [10.1016/j.bmc.2022.116920]

Source

Source(1):

• Scientific Literature