ID: ALA4762592
Chembl Id: CHEMBL4762592
PubChem CID: 162660250
Max Phase: Preclinical
Molecular Formula: C142H236N44O40S7
Molecular Weight: 3424.19
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](CCSC)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=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(N)=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/C142H236N44O40S7/c1-17-75(14)112-138(223)158-59-108(193)162-94(55-110(196)197)129(214)163-80(32-22-25-42-144)120(205)179-98-62-228-229-63-99-133(218)166-84(36-38-104(147)189)121(206)173-91(51-73(10)11)126(211)178-97(61-188)131(216)184-100(64-230-232-66-102(182-122(207)85(167-134(98)219)37-39-109(194)195)136(221)185-111(74(12)13)139(224)169-81(33-23-26-43-145)118(203)176-95(140(225)226)53-78-56-153-68-159-78)132(217)165-83(35-28-45-155-142(151)152)119(204)177-96(60-187)130(215)172-88(48-70(4)5)115(200)157-58-107(192)161-89(49-71(6)7)124(209)171-87(47-69(2)3)114(199)156-57-106(191)160-79(31-21-24-41-143)116(201)181-103(137(222)186-112)67-233-231-65-101(183-127(212)92(170-113(198)76(15)146)52-77-29-19-18-20-30-77)135(220)175-93(54-105(148)190)128(213)174-90(50-72(8)9)125(210)164-82(34-27-44-154-141(149)150)117(202)168-86(40-46-227-16)123(208)180-99/h18-20,29-30,56,68-76,79-103,111-112,187-188H,17,21-28,31-55,57-67,143-146H2,1-16H3,(H2,147,189)(H2,148,190)(H,153,159)(H,156,199)(H,157,200)(H,158,223)(H,160,191)(H,161,192)(H,162,193)(H,163,214)(H,164,210)(H,165,217)(H,166,218)(H,167,219)(H,168,202)(H,169,224)(H,170,198)(H,171,209)(H,172,215)(H,173,206)(H,174,213)(H,175,220)(H,176,203)(H,177,204)(H,178,211)(H,179,205)(H,180,208)(H,181,201)(H,182,207)(H,183,212)(H,184,216)(H,185,221)(H,186,222)(H,194,195)(H,196,197)(H,225,226)(H4,149,150,154)(H4,151,152,155)/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: FDOCFVSGUCYSNP-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 3424.19 | Molecular Weight (Monoisotopic): 3421.5830 | 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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