ID: ALA4761431
Chembl Id: CHEMBL4761431
PubChem CID: 162659841
Max Phase: Preclinical
Molecular Formula: C145H232N42O44S6
Molecular Weight: 3460.10
Molecule Type: Unknown
Associated Items:
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(=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](CCC(=O)O)C(=O)N2
Standard InChI: InChI=1S/C145H232N42O44S6/c1-16-75(14)114-140(228)160-60-107(193)161-84(37-41-109(195)196)122(210)168-87(40-44-112(201)202)125(213)180-98-63-232-233-64-99-135(223)169-86(39-43-111(199)200)124(212)173-92(54-73(10)11)128(216)178-97(62-189)132(220)184-100(65-234-236-67-102(181-120(208)80(166-133(98)221)28-20-21-45-146)137(225)185-113(74(12)13)141(229)187-49-25-32-104(187)139(227)176-95(142(230)231)56-78-33-35-79(190)36-34-78)134(222)167-82(30-23-47-156-144(151)152)119(207)177-96(61-188)131(219)172-89(51-70(4)5)117(205)159-59-108(194)163-90(52-71(6)7)126(214)171-88(50-69(2)3)116(204)158-58-106(192)162-85(38-42-110(197)198)123(211)182-103(138(226)186-114)68-237-235-66-101(183-129(217)93(170-115(203)76(15)147)55-77-26-18-17-19-27-77)136(224)175-94(57-105(148)191)130(218)174-91(53-72(8)9)127(215)165-81(29-22-46-155-143(149)150)118(206)164-83(121(209)179-99)31-24-48-157-145(153)154/h17-19,26-27,33-36,69-76,80-104,113-114,188-190H,16,20-25,28-32,37-68,146-147H2,1-15H3,(H2,148,191)(H,158,204)(H,159,205)(H,160,228)(H,161,193)(H,162,192)(H,163,194)(H,164,206)(H,165,215)(H,166,221)(H,167,222)(H,168,210)(H,169,223)(H,170,203)(H,171,214)(H,172,219)(H,173,212)(H,174,218)(H,175,224)(H,176,227)(H,177,207)(H,178,216)(H,179,209)(H,180,213)(H,181,208)(H,182,211)(H,183,217)(H,184,220)(H,185,225)(H,186,226)(H,195,196)(H,197,198)(H,199,200)(H,201,202)(H,230,231)(H4,149,150,155)(H4,151,152,156)(H4,153,154,157)/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: JGRJXYFQDKZYIN-WCUBCSFRSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 3460.10 | Molecular Weight (Monoisotopic): 3457.5532 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 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] |
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