ID: ALA4064951
PubChem CID: 137635356
Max Phase: Preclinical
Molecular Formula: C105H157N33O32S5
Molecular Weight: 2553.94
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(=O)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H](CS)C(=O)O)NC(=O)CNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)CNC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2
Standard InChI: InChI=1S/C105H157N33O32S5/c1-49(2)33-63-89(155)127-66(36-56-38-112-48-119-56)87(153)117-40-78(146)123-64(34-54-18-22-57(141)23-19-54)86(152)116-41-79(147)124-69(92(158)130-68(43-171)103(169)170)45-174-175-47-71-93(159)126-62(14-9-29-114-105(110)111)101(167)137-31-10-15-72(137)94(160)118-42-76(144)121-61(26-27-75(107)143)88(154)134-82(52(6)139)98(164)131-70(91(157)120-51(5)84(150)125-60(13-8-28-113-104(108)109)85(151)115-39-77(145)122-63)46-173-172-44-59(106)100(166)136-30-11-16-73(136)95(161)129-67(37-80(148)149)102(168)138-32-12-17-74(138)96(162)133-81(50(3)4)97(163)128-65(35-55-20-24-58(142)25-21-55)90(156)135-83(53(7)140)99(165)132-71/h18-25,38,48-53,59-74,81-83,139-142,171H,8-17,26-37,39-47,106H2,1-7H3,(H2,107,143)(H,112,119)(H,115,151)(H,116,152)(H,117,153)(H,118,160)(H,120,157)(H,121,144)(H,122,145)(H,123,146)(H,124,147)(H,125,150)(H,126,159)(H,127,155)(H,128,163)(H,129,161)(H,130,158)(H,131,164)(H,132,165)(H,133,162)(H,134,154)(H,135,156)(H,148,149)(H,169,170)(H4,108,109,113)(H4,110,111,114)/t51-,52+,53+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,81-,82-,83-/m0/s1
Standard InChI Key: MHPBMQWHIZBURF-XISUCBLESA-N
Molfile:
RDKit 2D
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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: 2553.94 | Molecular Weight (Monoisotopic): 2552.0276 | 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] |
Source(1):