ID: ALA4285589
PubChem CID: 145992850
Max Phase: Preclinical
Molecular Formula: C136H220N38O38S6
Molecular Weight: 3187.89
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC3=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC1=O
Standard InChI: InChI=1S/C136H220N38O38S6/c1-14-71(10)107-131(208)165-93-63-215-217-65-95-127(204)171-109(73(12)176)132(209)166-94(64-216-218-66-96(167-133(210)108(72(11)175)170-119(196)83(41-42-105(186)187)152-102(183)58-148-113(93)190)126(203)158-86(51-68(4)5)120(197)157-85(50-67(2)3)111(188)145-56-100(181)151-80(27-16-20-44-138)116(193)163-91(61-213)124(201)160-89(54-76-35-39-78(179)40-36-76)123(200)172-110(74(13)177)135(212)174-49-24-31-97(174)128(205)149-60-104(185)154-95)114(191)147-57-101(182)150-79(26-15-19-43-137)115(192)155-82(30-23-47-144-136(142)143)118(195)168-106(70(8)9)130(207)162-87(52-69(6)7)121(198)164-92(62-214)125(202)159-88(53-75-33-37-77(178)38-34-75)122(199)156-81(28-17-21-45-139)117(194)161-90(55-99(141)180)112(189)146-59-103(184)153-84(29-18-22-46-140)134(211)173-48-25-32-98(173)129(206)169-107/h33-40,67-74,79-98,106-110,175-179,213-214H,14-32,41-66,137-140H2,1-13H3,(H2,141,180)(H,145,188)(H,146,189)(H,147,191)(H,148,190)(H,149,205)(H,150,182)(H,151,181)(H,152,183)(H,153,184)(H,154,185)(H,155,192)(H,156,199)(H,157,197)(H,158,203)(H,159,202)(H,160,201)(H,161,194)(H,162,207)(H,163,193)(H,164,198)(H,165,208)(H,166,209)(H,167,210)(H,168,195)(H,169,206)(H,170,196)(H,171,204)(H,172,200)(H,186,187)(H4,142,143,144)/t71-,72+,73+,74+,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,106-,107-,108-,109-,110-/m0/s1
Standard InChI Key: UIHWDNARDUBWAO-MOPAQVBSSA-N
Molfile:
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62175 1 0
216137 1 0
101 51 2 0
155 90 1 0
6 37 1 0
210 57 1 0
185 15 1 0
205189 1 0
99148 1 0
130 73 2 0
110 96 1 0
45 89 1 0
123147 1 0
5144 1 0
22 61 1 0
145166 1 0
172 59 1 0
78 32 1 0
85135 1 0
68 9 1 0
19 82 1 6
48198 1 0
75194 1 0
133123 1 0
75134 1 1
204212 1 0
168 93 1 0
102 48 1 1
152208 2 0
191 8 2 0
105155 1 6
57172 1 0
158157 1 0
104 10 1 0
66 91 1 0
93107 1 0
90 50 1 0
177116 1 6
50 29 1 0
106165 1 0
116202 1 0
6186 2 0
139 15 1 1
69142 1 0
200 4 1 0
216169 1 6
17 83 1 0
199171 1 0
70 97 1 0
126213 1 1
122179 1 0
32 53 1 0
126 1 1 0
117125 2 0
38101 1 0
66214 1 0
196 52 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 |
|---|
| 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: 3187.89 | Molecular Weight (Monoisotopic): 3185.4775 | 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. Niyomploy P, Chan LY, Harvey PJ, Poth AG, Colgrave ML, Craik DJ.. (2018) Discovery and Characterization of Cyclotides from Rinorea Species., 81 (11): [PMID:30387611] [10.1021/acs.jnatprod.8b00572] |
Source(1):