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ID: ALA5272637
Chembl Id: CHEMBL5272637
Max Phase: Preclinical
Molecular Formula: C130H209N49O40S6
Molecular Weight: 3290.81
Associated Items:
ID: ALA5272637
Chembl Id: CHEMBL5272637
Max Phase: Preclinical
Molecular Formula: C130H209N49O40S6
Molecular Weight: 3290.81
Associated Items:
Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CN)CSSC[C@@H]2NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CSSC[C@@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N3)NC(=O)[C@H]([C@@H](C)CC)NC2=O
Standard InChI: InChI=1S/C130H209N49O40S6/c1-6-63(3)100-122(215)155-54-94(187)157-70(23-11-13-35-131)106(199)163-72(24-12-14-36-132)110(203)174-84-58-221-223-60-86-118(211)162-69(25-15-37-145-126(135)136)103(196)151-51-96(189)160-78(45-90(134)183)104(197)152-52-95(188)159-76(44-67-31-33-68(182)34-32-67)112(205)172-83(105(198)153-53-97(190)161-82(56-181)125(218)219)57-220-225-62-88(176-115(208)80(47-99(193)194)169-116(209)81(55-180)170-114(207)79(46-98(191)192)168-109(202)74(28-18-40-148-129(141)142)164-108(201)73(166-117(84)210)27-17-39-147-128(139)140)124(217)179-42-20-30-89(179)121(214)154-50-92(185)156-65(5)102(195)171-87(120(213)178-101(64(4)7-2)123(216)175-86)61-224-222-59-85(173-107(200)71(26-16-38-146-127(137)138)158-93(186)49-150-91(184)48-133)119(212)167-77(43-66-21-9-8-10-22-66)113(206)165-75(111(204)177-100)29-19-41-149-130(143)144/h8-10,21-22,31-34,63-65,69-89,100-101,180-182H,6-7,11-20,23-30,35-62,131-133H2,1-5H3,(H2,134,183)(H,150,184)(H,151,196)(H,152,197)(H,153,198)(H,154,214)(H,155,215)(H,156,185)(H,157,187)(H,158,186)(H,159,188)(H,160,189)(H,161,190)(H,162,211)(H,163,199)(H,164,201)(H,165,206)(H,166,210)(H,167,212)(H,168,202)(H,169,209)(H,170,207)(H,171,195)(H,172,205)(H,173,200)(H,174,203)(H,175,216)(H,176,208)(H,177,204)(H,178,213)(H,191,192)(H,193,194)(H,218,219)(H4,135,136,145)(H4,137,138,146)(H4,139,140,147)(H4,141,142,148)(H4,143,144,149)/t63-,64-,65-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84+,85-,86-,87-,88-,89-,100-,101-/m0/s1
Standard InChI Key: LONNDNYWMXEIQJ-PHIYFGQBSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | 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 |
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Molecular Weight: 3290.81 | Molecular Weight (Monoisotopic): 3288.4151 | 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. Tian S, Durek T, Wang CK, Zdenek CN, Fry BG, Craik DJ, de Veer SJ.. (2022) Engineering the Cyclization Loop of MCoTI-II Generates Targeted Cyclotides that Potently Inhibit Factor XIIa., 65 (23.0): [PMID:36383928] [10.1021/acs.jmedchem.2c01080] |
Source(1):