NA

ID: ALA4752971

Chembl Id: CHEMBL4752971

PubChem CID: 162652593

Max Phase: Preclinical

Molecular Formula: C145H236N44O43S6

Molecular Weight: 3476.15

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)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)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/C145H236N44O43S6/c1-16-75(14)114-140(229)162-60-108(196)164-85(38-41-110(198)199)123(212)170-87(40-43-112(202)203)125(214)183-99-63-233-234-64-100-136(225)171-86(39-42-111(200)201)124(213)175-92(53-73(10)11)128(217)181-98(62-191)133(222)187-101(65-235-237-67-103(185-121(210)81(168-134(99)223)30-21-23-45-147)138(227)188-113(74(12)13)141(230)178-94(55-78-34-36-79(192)37-35-78)129(218)179-96(142(231)232)57-106(150)194)135(224)169-83(32-25-47-158-144(153)154)120(209)180-97(61-190)132(221)174-89(50-70(4)5)117(206)161-59-109(197)165-90(51-71(6)7)126(215)173-88(49-69(2)3)116(205)160-58-107(195)163-80(29-20-22-44-146)118(207)184-104(139(228)189-114)68-238-236-66-102(186-130(219)93(172-115(204)76(15)148)54-77-27-18-17-19-28-77)137(226)177-95(56-105(149)193)131(220)176-91(52-72(8)9)127(216)167-82(31-24-46-157-143(151)152)119(208)166-84(122(211)182-100)33-26-48-159-145(155)156/h17-19,27-28,34-37,69-76,80-104,113-114,190-192H,16,20-26,29-33,38-68,146-148H2,1-15H3,(H2,149,193)(H2,150,194)(H,160,205)(H,161,206)(H,162,229)(H,163,195)(H,164,196)(H,165,197)(H,166,208)(H,167,216)(H,168,223)(H,169,224)(H,170,212)(H,171,225)(H,172,204)(H,173,215)(H,174,221)(H,175,213)(H,176,220)(H,177,226)(H,178,230)(H,179,218)(H,180,209)(H,181,217)(H,182,211)(H,183,214)(H,184,207)(H,185,210)(H,186,219)(H,187,222)(H,188,227)(H,189,228)(H,198,199)(H,200,201)(H,202,203)(H,231,232)(H4,151,152,157)(H4,153,154,158)(H4,155,156,159)/t75-,76-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,113-,114-/m0/s1

Standard InChI Key:  WSCNWMGUTGDPEN-WCUBCSFRSA-N

Alternative Forms

1. Parent:

   

   ALA4752971

   ---

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: 3476.15

Molecular Weight (Monoisotopic): 3473.5957

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CX Basic pKa: ┄

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Np Likeness Score: ┄

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