NA

ID: ALA4790403

Chembl Id: CHEMBL4790403

PubChem CID: 162669478

Max Phase: Preclinical

Molecular Formula: C147H242N44O40S6

Molecular Weight: 3458.22

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](CCCCN)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(=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/C147H242N44O40S6/c1-16-79(14)116-142(228)164-64-111(197)166-90(43-45-113(199)200)126(212)168-85(33-21-24-48-149)123(209)183-102-67-232-233-68-103-137(223)173-91(44-46-114(201)202)127(213)177-96(58-77(10)11)130(216)182-101(66-193)134(220)188-104(69-234-236-71-106(186-124(210)86(171-135(102)221)34-22-25-49-150)139(225)189-115(78(12)13)143(229)191-53-29-38-108(191)141(227)180-99(144(230)231)60-82-39-41-83(194)42-40-82)136(222)172-88(36-27-51-160-146(155)156)122(208)181-100(65-192)133(219)176-93(55-74(4)5)119(205)163-63-112(198)167-94(56-75(6)7)128(214)175-92(54-73(2)3)118(204)162-62-110(196)165-84(32-20-23-47-148)120(206)185-107(140(226)190-116)72-237-235-70-105(187-131(217)97(174-117(203)80(15)151)59-81-30-18-17-19-31-81)138(224)179-98(61-109(152)195)132(218)178-95(57-76(8)9)129(215)170-87(35-26-50-159-145(153)154)121(207)169-89(125(211)184-103)37-28-52-161-147(157)158/h17-19,30-31,39-42,73-80,84-108,115-116,192-194H,16,20-29,32-38,43-72,148-151H2,1-15H3,(H2,152,195)(H,162,204)(H,163,205)(H,164,228)(H,165,196)(H,166,197)(H,167,198)(H,168,212)(H,169,207)(H,170,215)(H,171,221)(H,172,222)(H,173,223)(H,174,203)(H,175,214)(H,176,219)(H,177,213)(H,178,218)(H,179,224)(H,180,227)(H,181,208)(H,182,216)(H,183,209)(H,184,211)(H,185,206)(H,186,210)(H,187,217)(H,188,220)(H,189,225)(H,190,226)(H,199,200)(H,201,202)(H,230,231)(H4,153,154,159)(H4,155,156,160)(H4,157,158,161)/t79-,80-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,115-,116-/m0/s1

Standard InChI Key:  CCHLZBNJZIVGRJ-JGCVITTNSA-N

Alternative Forms

1. Parent:

   

   ALA4790403

   ---

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: 3458.22

Molecular Weight (Monoisotopic): 3455.6579

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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