ID: ALA4875345
PubChem CID: 164629077
Max Phase: Preclinical
Molecular Formula: C132H209N37O37S6
Molecular Weight: 3098.75
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CSSC[C@@H](NC(=O)CNC(=O)[C@H]([C@H](C)NC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CCCCN)C(=O)N4)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC3=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N2
Standard InChI: InChI=1S/C132H209N37O37S6/c1-17-65(10)101-129(204)155-83(54-170)116(191)144-69(14)105(180)161-100(64(8)9)128(203)167-104(68(13)139-16)125(200)142-53-96(177)146-86-57-208-207-56-85-107(182)141-52-95(176)145-78(41-43-97(178)179)110(185)154-84(55-171)117(192)157-89-60-211-209-58-87(156-109(184)75(149-118(86)193)27-20-22-44-133)119(194)150-79(40-42-93(135)174)111(186)152-82(51-94(136)175)114(189)147-76(28-21-23-45-134)112(187)162-99(63(6)7)127(202)160-88(59-210-212-61-90(122(197)164-101)159-124(199)92-31-26-48-169(92)131(206)103(67(12)19-3)166-115(190)81(50-72-34-38-74(173)39-35-72)153-126(201)98(62(4)5)163-121(89)196)120(195)151-80(49-71-32-36-73(172)37-33-71)113(188)148-77(29-24-46-140-132(137)138)108(183)143-70(15)106(181)165-102(66(11)18-2)130(205)168-47-25-30-91(168)123(198)158-85/h32-39,62-70,75-92,98-104,139,170-173H,17-31,40-61,133-134H2,1-16H3,(H2,135,174)(H2,136,175)(H,141,182)(H,142,200)(H,143,183)(H,144,191)(H,145,176)(H,146,177)(H,147,189)(H,148,188)(H,149,193)(H,150,194)(H,151,195)(H,152,186)(H,153,201)(H,154,185)(H,155,204)(H,156,184)(H,157,192)(H,158,198)(H,159,199)(H,160,202)(H,161,180)(H,162,187)(H,163,196)(H,164,197)(H,165,181)(H,166,190)(H,167,203)(H,178,179)(H4,137,138,140)/t65-,66-,67-,68-,69-,70-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86+,87-,88+,89-,90-,91-,92-,98-,99-,100-,101-,102-,103-,104-/m0/s1
Standard InChI Key: KULRXWMGIZINQV-DRRUYGNLSA-N
Molfile:
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191190 1 1
191193 1 0
193192 2 0
191194 1 0
194196 1 0
195196 2 0
196197 1 0
197198 2 0
198199 1 0
199200 2 0
200195 1 0
201202 1 0
202203 1 0
202204 2 0
206205 1 1
206208 1 0
208207 2 0
206209 1 0
209210 1 0
210211 1 0
211201 1 0
1208 1 0
26135 1 0
51150 1 0
91189 1 0
199212 1 0
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 3098.75 | Molecular Weight (Monoisotopic): 3096.3934 | 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. Dang TT, Chan LY, Tombling BJ, Harvey PJ, Gilding EK, Craik DJ.. (2021) In Planta Discovery and Chemical Synthesis of Bracelet Cystine Knot Peptides from Rinorea bengalensis., 84 (2.0): [PMID:33570395] [10.1021/acs.jnatprod.0c01065] |
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