ID: ALA4208120
Chembl Id: CHEMBL4208120
PubChem CID: 102151453
Max Phase: Preclinical
Molecular Formula: C36H48N2O7
Molecular Weight: 620.79
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)[C@@H](C)NC(=O)C2=CCCCC2)[C@H](C)[C@@H](O)/C(C)=C\CCc2cc(O)cc(c2)NC(=O)C1
Standard InChI: InChI=1S/C36H48N2O7/c1-24-14-13-15-27-20-29(22-30(39)21-27)38-33(40)23-31(44-4)18-11-6-5-7-12-19-32(25(2)34(24)41)45-36(43)26(3)37-35(42)28-16-9-8-10-17-28/h5-7,11-12,14,16,18,20-22,25-26,31-32,34,39,41H,8-10,13,15,17,19,23H2,1-4H3,(H,37,42)(H,38,40)/b6-5+,12-7+,18-11+,24-14-/t25-,26+,31-,32-,34-/m0/s1
Standard InChI Key: OBMHDUHQCCKFEX-KOPFIVEKSA-N
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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 |
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| Molecular Weight: 620.79 | Molecular Weight (Monoisotopic): 620.3462 | AlogP: 5.60 | #Rotatable Bonds: 5 |
| Polar Surface Area: 134.19 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.32 | CX Basic pKa: ┄ | CX LogP: 5.46 | CX LogD: 5.45 |
| Aromatic Rings: 1 | Heavy Atoms: 45 | QED Weighted: 0.25 | Np Likeness Score: 1.44 |
| 1. Tang D, Liu LL, He QR, Yan W, Li D, Gao JM.. (2018) Ansamycins with Antiproliferative and Antineuroinflammatory Activity from Moss-Soil-Derived Streptomyces cacaoi subsp. asoensis H2S5., 81 (9): [PMID:30132670] [10.1021/acs.jnatprod.8b00203] |
| 2. Yang X, Wu W, Li H, Zhang M, Chu Z, Wang X, Sun P.. (2022) Natural occurrence, bioactivity, and biosynthesis of triene-ansamycins., 244 [PMID:36240545] [10.1016/j.ejmech.2022.114815] |
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