ID: ALA4217569
PubChem CID: 145972879
Max Phase: Preclinical
Molecular Formula: C131H203N35O41S6
Molecular Weight: 3116.67
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H]4CCCN4C(=O)[C@H](C(C)CC)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]5CCCN5C1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N4)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC3=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)N2
Standard InChI: InChI=1S/C131H203N35O41S6/c1-19-62(13)99-129(206)165-38-22-25-89(165)122(199)155-84-52-209-208-51-83-117(194)151-82(50-169)115(192)153-85-53-210-212-55-87(154-114(191)81(49-168)150-107(184)73(35-36-95(178)179)142-103(180)64(15)139-116(84)193)120(197)160-96(59(7)8)124(201)149-77(43-69-29-33-71(173)34-30-69)112(189)162-100(63(14)20-2)130(207)166-39-23-26-90(166)123(200)156-88(121(198)163-102(67(18)171)128(205)161-98(61(11)12)126(203)164-101(66(17)170)127(204)140-65(16)104(181)144-75(41-58(5)6)109(186)145-74(40-57(3)4)105(182)137-46-93(176)141-83)56-213-211-54-86(118(195)146-76(42-68-27-31-70(172)32-28-68)110(187)147-78(44-91(132)174)106(183)138-47-94(177)158-99)157-125(202)97(60(9)10)159-108(185)72(24-21-37-136-131(134)135)143-111(188)79(45-92(133)175)148-113(190)80(48-167)152-119(85)196/h27-34,57-67,72-90,96-102,167-173H,19-26,35-56H2,1-18H3,(H2,132,174)(H2,133,175)(H,137,182)(H,138,183)(H,139,193)(H,140,204)(H,141,176)(H,142,180)(H,143,188)(H,144,181)(H,145,186)(H,146,195)(H,147,187)(H,148,190)(H,149,201)(H,150,184)(H,151,194)(H,152,196)(H,153,192)(H,154,191)(H,155,199)(H,156,200)(H,157,202)(H,158,177)(H,159,185)(H,160,197)(H,161,205)(H,162,189)(H,163,198)(H,164,203)(H,178,179)(H4,134,135,136)/t62?,63?,64-,65-,66+,67+,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,96-,97-,98-,99-,100-,101-,102-/m0/s1
Standard InChI Key: PETPCQASEILJPU-XQEHZVQKSA-N
Molfile:
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181180 1 0
1181 1 0
181182 2 0
173183 2 0
168184 2 0
57185 2 0
52186 2 0
45187 2 0
43188 1 6
188189 1 0
189190 1 0
190191 1 0
191192 1 0
192193 2 0
192194 1 0
36195 2 0
33196 2 0
22197 2 0
20198 1 6
198199 1 0
199200 2 0
199201 1 0
19202 2 0
16203 2 0
14204 1 6
204205 1 0
204206 1 0
206207 1 0
13208 2 0
7209 2 0
4210 2 0
150211 1 1
211212 1 0
42213 2 0
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 3116.67 | Molecular Weight (Monoisotopic): 3114.3200 | 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. Camarero JA.. (2017) Cyclotides, a versatile ultrastable micro-protein scaffold for biotechnological applications., 27 (23): [PMID:29110985] [10.1016/j.bmcl.2017.10.051] |
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