ID: ALA3759514
Chembl Id: CHEMBL3759514
PubChem CID: 127026068
Max Phase: Preclinical
Molecular Formula: C76H109N19O12S2
Molecular Weight: 1544.96
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCNC(=O)[C@@H](N)CSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)CCCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC1=O
Standard InChI: InChI=1S/C76H109N19O12S2/c1-47(2)36-57-70(103)93-59(39-49-22-9-4-10-23-49)72(105)91-56(29-19-35-87-76(82)83)74(107)95-42-53-27-14-13-26-52(53)40-62(95)73(106)90-55(28-18-34-86-75(80)81)69(102)94-60(41-63(78)96)68(101)85-33-16-6-12-31-65(98)89-61(66(79)99)46-109-44-51-25-17-24-50(37-51)43-108-45-54(77)67(100)84-32-15-5-11-30-64(97)88-58(71(104)92-57)38-48-20-7-3-8-21-48/h3-4,7-10,13-14,17,20-27,37,47,54-62H,5-6,11-12,15-16,18-19,28-36,38-46,77H2,1-2H3,(H2,78,96)(H2,79,99)(H,84,100)(H,85,101)(H,88,97)(H,89,98)(H,90,106)(H,91,105)(H,92,104)(H,93,103)(H,94,102)(H4,80,81,86)(H4,82,83,87)/t54-,55-,56-,57-,58-,59-,60-,61-,62-/m0/s1
Standard InChI Key: GJJAUFREILCHNA-CRYQQEPOSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 1544.96 | Molecular Weight (Monoisotopic): 1543.7945 | 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. Micewicz ED, Bahattab OS, Willars GB, Waring AJ, Navab M, Whitelegge JP, McBride WH, Ruchala P.. (2015) Small lipidated anti-obesity compounds derived from neuromedin U., 101 [PMID:26204509] [10.1016/j.ejmech.2015.07.020] |
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