(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-pentanoyl]amino]propanoyl]amino]-5-amino-5-oxo-pentanoyl]amino]-5-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[(1S,2S)-1-[[2-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-3-amino-1-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-1-carbamoyl-4-guanidino-butyl]carbamoyl]-4-guanidino-butyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-4-hydroxy-4-oxo-butyl]carbamoyl]-3-hydroxy-3-oxo-propyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentanoic acid

ID: ALA4465826

Chembl Id: CHEMBL4465826

PubChem CID: 155531096

Max Phase: Preclinical

Molecular Formula: C122H185N37O32

Molecular Weight: 2682.05

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)CC)[C@@H](C)CC

Standard InChI:  InChI=1S/C122H185N37O32/c1-13-61(6)96(158-108(181)79(32-24-50-137-122(132)133)148-104(177)78(31-23-49-136-121(130)131)149-111(184)83(51-60(4)5)153-106(179)81(42-45-93(166)167)150-105(178)80(41-44-90(123)163)147-101(174)66(11)142-117(190)98(63(8)15-3)159-115(188)87(55-71-58-138-75-28-20-19-27-74(71)75)157-118(191)97(62(7)14-2)143-67(12)160)116(189)139-59-92(165)144-89(57-95(170)171)114(187)151-82(43-46-94(168)169)107(180)154-86(52-68-25-17-16-18-26-68)113(186)156-88(56-91(124)164)110(183)141-65(10)102(175)152-85(54-70-35-39-73(162)40-36-70)112(185)155-84(53-69-33-37-72(161)38-34-69)109(182)140-64(9)100(173)146-77(30-22-48-135-120(128)129)103(176)145-76(99(125)172)29-21-47-134-119(126)127/h16-20,25-28,33-40,58,60-66,76-89,96-98,138,161-162H,13-15,21-24,29-32,41-57,59H2,1-12H3,(H2,123,163)(H2,124,164)(H2,125,172)(H,139,189)(H,140,182)(H,141,183)(H,142,190)(H,143,160)(H,144,165)(H,145,176)(H,146,173)(H,147,174)(H,148,177)(H,149,184)(H,150,178)(H,151,187)(H,152,175)(H,153,179)(H,154,180)(H,155,185)(H,156,186)(H,157,191)(H,158,181)(H,159,188)(H,166,167)(H,168,169)(H,170,171)(H4,126,127,134)(H4,128,129,135)(H4,130,131,136)(H4,132,133,137)/t61-,62-,63-,64-,65-,66-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,96-,97-,98-/m0/s1

Standard InChI Key:  DGGAFLMUGXDMNX-NHRYRXKOSA-N

Alternative Forms

1. Parent:

   

   ALA4465826

   ---

Molecule Features

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: 2682.05

Molecular Weight (Monoisotopic): 2680.3986

AlogP: ┄

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Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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CX LogD: ┄

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QED Weighted: ┄

Np Likeness Score: ┄

References

1. Lu X, Wu L, Liu X, Wang S, Zhang C..  (2019)  BH3 mimetics derived from Bim-BH3 domain core region show PTP1B inhibitory activity.,  29  (2): [PMID:30501963] [10.1016/j.bmcl.2018.11.047]

2. D de Araujo A,Lim J,Wu KC,Xiang Y,Good AC,Skerlj R,Fairlie DP.  (2018)  Bicyclic Helical Peptides as Dual Inhibitors Selective for Bcl2A1 and Mcl-1 Proteins.,  61  (7.0): [PMID:29584430] [10.1021/acs.jmedchem.8b00010]

3. Liu T, Wu Z, He Y, Xiao Y, Xia C..  (2020)  Single and dual target inhibitors based on Bcl-2: Promising anti-tumor agents for cancer therapy.,  201  [PMID:32563811] [10.1016/j.ejmech.2020.112446]

Source

Source(1):

• Scientific Literature