ID: ALA4087754
PubChem CID: 137643202
Max Phase: Preclinical
Molecular Formula: C136H207N43O43S5
Molecular Weight: 3292.74
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCNC(=N)N)NC2=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N1)C(=O)N[C@@H](CC(=O)O)C(=O)O
Standard InChI: InChI=1S/C136H207N43O43S5/c1-64(2)46-80-114(202)163-83(49-72-52-145-63-153-72)111(199)151-54-100(189)158-81(47-70-26-30-73(184)31-27-70)110(198)150-55-101(190)159-88(117(205)155-67(6)128(216)175-40-14-22-93(175)121(209)161-78(36-45-223-9)112(200)166-85(133(221)222)51-103(193)194)59-224-225-61-90-119(207)162-79(20-12-39-148-136(143)144)129(217)176-41-13-21-92(176)120(208)152-56-98(187)156-77(34-35-97(138)186)113(201)173-105(68(7)182)126(214)169-89(118(206)154-66(5)107(195)160-76(19-11-38-147-135(141)142)109(197)149-53-99(188)157-80)60-226-227-62-91(171-116(204)86(57-180)167-123(211)95-24-15-43-178(95)131(219)87(58-181)168-108(196)75(137)18-10-37-146-134(139)140)132(220)179-44-16-23-94(179)122(210)165-84(50-102(191)192)130(218)177-42-17-25-96(177)124(212)172-104(65(3)4)125(213)164-82(48-71-28-32-74(185)33-29-71)115(203)174-106(69(8)183)127(215)170-90/h26-33,52,63-69,75-96,104-106,180-185H,10-25,34-51,53-62,137H2,1-9H3,(H2,138,186)(H,145,153)(H,149,197)(H,150,198)(H,151,199)(H,152,208)(H,154,206)(H,155,205)(H,156,187)(H,157,188)(H,158,189)(H,159,190)(H,160,195)(H,161,209)(H,162,207)(H,163,202)(H,164,213)(H,165,210)(H,166,200)(H,167,211)(H,168,196)(H,169,214)(H,170,215)(H,171,204)(H,172,212)(H,173,201)(H,174,203)(H,191,192)(H,193,194)(H,221,222)(H4,139,140,146)(H4,141,142,147)(H4,143,144,148)/t66-,67-,68+,69+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,104-,105-,106-/m0/s1
Standard InChI Key: DRAUTLXCGKNNRM-SEACFYCPSA-N
Molfile:
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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 |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 3292.74 | Molecular Weight (Monoisotopic): 3290.3936 | 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. Bansal PS, Smout MJ, Wilson D, Cobos Caceres C, Dastpeyman M, Sotillo J, Seifert J, Brindley PJ, Loukas A, Daly NL.. (2017) Development of a Potent Wound Healing Agent Based on the Liver Fluke Granulin Structural Fold., 60 (10): [PMID:28425707] [10.1021/acs.jmedchem.7b00047] |
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