NA

ID: ALA4793767

Chembl Id: CHEMBL4793767

PubChem CID: 162674289

Max Phase: Preclinical

Molecular Formula: C141H230N42O41S6

Molecular Weight: 3362.05

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)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/C141H230N42O41S6/c1-16-74(14)111-136(221)157-59-105(189)159-84(38-41-107(191)192)120(205)165-86(40-43-109(195)196)122(207)177-97-62-225-226-63-98-132(217)166-85(39-42-108(193)194)121(206)170-91(53-72(10)11)125(210)175-96(61-185)129(214)181-99(64-227-229-66-101(179-118(203)80(163-130(97)215)30-21-23-45-143)134(219)182-110(73(12)13)137(222)173-94(138(223)224)55-77-34-36-78(186)37-35-77)131(216)164-82(32-25-47-153-140(148)149)117(202)174-95(60-184)128(213)169-88(50-69(4)5)114(199)156-58-106(190)160-89(51-70(6)7)123(208)168-87(49-68(2)3)113(198)155-57-104(188)158-79(29-20-22-44-142)115(200)178-102(135(220)183-111)67-230-228-65-100(180-126(211)92(167-112(197)75(15)144)54-76-27-18-17-19-28-76)133(218)172-93(56-103(145)187)127(212)171-90(52-71(8)9)124(209)162-81(31-24-46-152-139(146)147)116(201)161-83(119(204)176-98)33-26-48-154-141(150)151/h17-19,27-28,34-37,68-75,79-102,110-111,184-186H,16,20-26,29-33,38-67,142-144H2,1-15H3,(H2,145,187)(H,155,198)(H,156,199)(H,157,221)(H,158,188)(H,159,189)(H,160,190)(H,161,201)(H,162,209)(H,163,215)(H,164,216)(H,165,205)(H,166,217)(H,167,197)(H,168,208)(H,169,213)(H,170,206)(H,171,212)(H,172,218)(H,173,222)(H,174,202)(H,175,210)(H,176,204)(H,177,207)(H,178,200)(H,179,203)(H,180,211)(H,181,214)(H,182,219)(H,183,220)(H,191,192)(H,193,194)(H,195,196)(H,223,224)(H4,146,147,152)(H4,148,149,153)(H4,150,151,154)/t74-,75-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,110-,111-/m0/s1

Standard InChI Key:  BMNIDWFKNITYAU-VRYUMXQISA-N

Alternative Forms

1. Parent:

   

   ALA4793767

   ---

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: 3362.05

Molecular Weight (Monoisotopic): 3359.5528

AlogP: ┄

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HBA: ┄

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HBA (Lipinski): ┄

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CX Acidic pKa: ┄

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