ID: ALA4755263
Chembl Id: CHEMBL4755263
PubChem CID: 162654664
Max Phase: Preclinical
Molecular Formula: C143H235N45O41S6
Molecular Weight: 3433.13
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](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](Cc1c[nH]cn1)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/C143H235N45O41S6/c1-16-75(14)112-138(226)160-59-106(193)163-84(36-39-108(195)196)121(209)169-86(38-41-110(199)200)123(211)181-97-62-230-231-63-98-133(221)170-85(37-40-109(197)198)122(210)174-91(52-73(10)11)126(214)179-96(61-190)130(218)185-99(64-232-234-66-101(183-119(207)80(167-131(97)219)31-21-23-43-145)135(223)186-111(74(12)13)139(227)188-47-27-35-103(188)137(225)177-94(140(228)229)54-78-56-154-68-161-78)132(220)168-82(33-25-45-156-142(150)151)118(206)178-95(60-189)129(217)173-88(49-70(4)5)115(203)159-58-107(194)164-89(50-71(6)7)124(212)172-87(48-69(2)3)114(202)158-57-105(192)162-79(30-20-22-42-144)116(204)182-102(136(224)187-112)67-235-233-65-100(184-127(215)92(171-113(201)76(15)146)53-77-28-18-17-19-29-77)134(222)176-93(55-104(147)191)128(216)175-90(51-72(8)9)125(213)166-81(32-24-44-155-141(148)149)117(205)165-83(120(208)180-98)34-26-46-157-143(152)153/h17-19,28-29,56,68-76,79-103,111-112,189-190H,16,20-27,30-55,57-67,144-146H2,1-15H3,(H2,147,191)(H,154,161)(H,158,202)(H,159,203)(H,160,226)(H,162,192)(H,163,193)(H,164,194)(H,165,205)(H,166,213)(H,167,219)(H,168,220)(H,169,209)(H,170,221)(H,171,201)(H,172,212)(H,173,217)(H,174,210)(H,175,216)(H,176,222)(H,177,225)(H,178,206)(H,179,214)(H,180,208)(H,181,211)(H,182,204)(H,183,207)(H,184,215)(H,185,218)(H,186,223)(H,187,224)(H,195,196)(H,197,198)(H,199,200)(H,228,229)(H4,148,149,155)(H4,150,151,156)(H4,152,153,157)/t75-,76-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,111-,112-/m0/s1
Standard InChI Key: RMFPKWJFWLLTIE-BFRWRHKQSA-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: 3433.13 | Molecular Weight (Monoisotopic): 3430.6011 | 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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