Tamapin

ID: ALA4787693

Chembl Id: CHEMBL4787693

PubChem CID: 162666814

Max Phase: Preclinical

Molecular Formula: C146H238N44O41S6

Molecular Weight: 3458.18

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=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]3CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(C)C)CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N2

Standard InChI:  InChI=1S/C146H238N44O41S6/c1-16-77(14)115-142(230)163-62-109(196)165-87(40-43-111(198)199)125(213)171-89(42-45-113(202)203)127(215)183-100-65-232-233-66-101-137(225)172-88(41-44-112(200)201)126(214)177-95(56-75(10)11)130(218)181-99(64-192)134(222)187-102(67-234-236-69-104(185-123(211)83(169-135(100)223)31-21-23-47-148)139(227)188-114(76(12)13)143(231)190-51-27-35-106(190)141(229)173-90(116(151)204)57-80-36-38-81(193)39-37-80)136(224)170-85(33-25-49-159-145(154)155)122(210)180-98(63-191)133(221)176-92(53-72(4)5)119(207)162-61-110(197)166-93(54-73(6)7)128(216)175-91(52-71(2)3)118(206)161-60-108(195)164-82(30-20-22-46-147)120(208)184-105(140(228)189-115)70-237-235-68-103(186-131(219)96(174-117(205)78(15)149)58-79-28-18-17-19-29-79)138(226)179-97(59-107(150)194)132(220)178-94(55-74(8)9)129(217)168-84(32-24-48-158-144(152)153)121(209)167-86(124(212)182-101)34-26-50-160-146(156)157/h17-19,28-29,36-39,71-78,82-106,114-115,191-193H,16,20-27,30-35,40-70,147-149H2,1-15H3,(H2,150,194)(H2,151,204)(H,161,206)(H,162,207)(H,163,230)(H,164,195)(H,165,196)(H,166,197)(H,167,209)(H,168,217)(H,169,223)(H,170,224)(H,171,213)(H,172,225)(H,173,229)(H,174,205)(H,175,216)(H,176,221)(H,177,214)(H,178,220)(H,179,226)(H,180,210)(H,181,218)(H,182,212)(H,183,215)(H,184,208)(H,185,211)(H,186,219)(H,187,222)(H,188,227)(H,189,228)(H,198,199)(H,200,201)(H,202,203)(H4,152,153,158)(H4,154,155,159)(H4,156,157,160)/t77-,78-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,114-,115-/m0/s1

Standard InChI Key:  QGQPJWMMJWVWFR-XMTLNCGUSA-N

Alternative Forms

1. Parent:

   

   ALA4787693

   ---

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: 3458.18

Molecular Weight (Monoisotopic): 3455.6215

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References

1. Mayorga-Flores M,Chantôme A,Melchor-Meneses CM,Domingo I,Titaux-Delgado GA,Galindo-Murillo R,Vandier C,Del Río-Portilla F.  (2020)  Novel Blocker of Onco SK3 Channels Derived from Scorpion Toxin Tamapin and Active against Migration of Cancer Cells.,  11  (8): [PMID:32832033] [10.1021/acsmedchemlett.0c00300]

Source

Source(1):

• Scientific Literature