ID: ALA4753096
Chembl Id: CHEMBL4753096
PubChem CID: 162654007
Max Phase: Preclinical
Molecular Formula: C144H235N43O40S6
Molecular Weight: 3401.13
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](C)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/C144H235N43O40S6/c1-17-76(14)113-139(224)160-61-108(193)163-87(41-43-110(195)196)118(203)161-78(16)115(200)179-99-64-228-229-65-100-134(219)169-88(42-44-111(197)198)124(209)173-93(55-74(10)11)127(212)178-98(63-189)131(216)184-101(66-230-232-68-103(182-122(207)83(167-132(99)217)32-22-24-46-146)136(221)185-112(75(12)13)140(225)187-50-28-36-105(187)138(223)176-96(141(226)227)57-80-37-39-81(190)40-38-80)133(218)168-85(34-26-48-156-143(151)152)121(206)177-97(62-188)130(215)172-90(52-71(4)5)117(202)159-60-109(194)164-91(53-72(6)7)125(210)171-89(51-70(2)3)116(201)158-59-107(192)162-82(31-21-23-45-145)119(204)181-104(137(222)186-113)69-233-231-67-102(183-128(213)94(170-114(199)77(15)147)56-79-29-19-18-20-30-79)135(220)175-95(58-106(148)191)129(214)174-92(54-73(8)9)126(211)166-84(33-25-47-155-142(149)150)120(205)165-86(123(208)180-100)35-27-49-157-144(153)154/h18-20,29-30,37-40,70-78,82-105,112-113,188-190H,17,21-28,31-36,41-69,145-147H2,1-16H3,(H2,148,191)(H,158,201)(H,159,202)(H,160,224)(H,161,203)(H,162,192)(H,163,193)(H,164,194)(H,165,205)(H,166,211)(H,167,217)(H,168,218)(H,169,219)(H,170,199)(H,171,210)(H,172,215)(H,173,209)(H,174,214)(H,175,220)(H,176,223)(H,177,206)(H,178,212)(H,179,200)(H,180,208)(H,181,204)(H,182,207)(H,183,213)(H,184,216)(H,185,221)(H,186,222)(H,195,196)(H,197,198)(H,226,227)(H4,149,150,155)(H4,151,152,156)(H4,153,154,157)/t76-,77-,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-,112-,113-/m0/s1
Standard InChI Key: DDIODGCXFPVHLY-KTEAAMLKSA-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: 3401.13 | Molecular Weight (Monoisotopic): 3398.6001 | 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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