(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-butanoyl]amino]propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-butanoyl]amino]hexanoyl]amino]-4-carboxy-butanoyl]amino]propanoyl]amino]acetyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxy-butanoyl]amino]-3-methyl-pentanoic acid

ID: ALA5186766

Chembl Id: CHEMBL5186766

PubChem CID: 168283092

Max Phase: Preclinical

Molecular Formula: C134H206N48O37

Molecular Weight: 3081.42

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(=O)O

Standard InChI:  InChI=1S/C134H206N48O37/c1-18-65(9)103(128(213)171-93(41-80-49-145-60-156-80)118(203)165-86(28-30-100(191)192)116(201)178-104(133(218)219)66(10)19-2)177-124(209)95(53-183)174-114(199)83(25-22-32-147-134(137)138)162-97(187)51-148-108(193)67(11)158-113(198)85(27-29-99(189)190)164-115(200)84(24-20-21-31-135)166-127(212)102(64(7)8)176-131(216)107(73(17)186)180-110(195)69(13)160-126(211)101(63(5)6)175-123(208)87(34-62(3)4)163-98(188)52-149-109(194)68(12)159-117(202)88(36-75-44-140-55-151-75)172-130(215)106(72(16)185)179-111(196)70(14)161-129(214)105(71(15)184)181-125(210)96-26-23-33-182(96)132(217)94(42-81-50-146-61-157-81)173-122(207)92(40-79-48-144-59-155-79)170-121(206)91(39-78-47-143-58-154-78)169-120(205)90(38-77-46-142-57-153-77)168-119(204)89(37-76-45-141-56-152-76)167-112(197)82(136)35-74-43-139-54-150-74/h43-50,54-73,82-96,101-107,183-186H,18-42,51-53,135-136H2,1-17H3,(H,139,150)(H,140,151)(H,141,152)(H,142,153)(H,143,154)(H,144,155)(H,145,156)(H,146,157)(H,148,193)(H,149,194)(H,158,198)(H,159,202)(H,160,211)(H,161,214)(H,162,187)(H,163,188)(H,164,200)(H,165,203)(H,166,212)(H,167,197)(H,168,204)(H,169,205)(H,170,206)(H,171,213)(H,172,215)(H,173,207)(H,174,199)(H,175,208)(H,176,216)(H,177,209)(H,178,201)(H,179,196)(H,180,195)(H,181,210)(H,189,190)(H,191,192)(H,218,219)(H4,137,138,147)/t65-,66-,67-,68-,69-,70-,71+,72+,73+,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,101-,102-,103-,104-,105-,106-,107-/m0/s1

Standard InChI Key:  GSFPYXRQGAYUNP-MXWPUIPCSA-N

Alternative Forms

1. Parent:

   

   ALA5186766

   ---

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: 3081.42

Molecular Weight (Monoisotopic): 3079.5713

AlogP: ┄

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HBA: ┄

HBD: ┄

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HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

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Np Likeness Score: ┄

References

1. Gu H, He J, Li Y, Mi D, Guan T, Guo W, Liu B, Chen Y..  (2022)  B-cell Lymphoma 6 Inhibitors: Current Advances and Prospects of Drug Development for Diffuse Large B-cell Lymphomas.,  65  (23.0): [PMID:36441945] [10.1021/acs.jmedchem.2c01433]

Source

Source(1):

• Scientific Literature