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ID: ALA5267597
Chembl Id: CHEMBL5267597
Max Phase: Preclinical
Molecular Formula: C39H49N3O8S
Molecular Weight: 719.90
Associated Items:
Names and Identifiers
Canonical SMILES: CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)C2(NC(=O)C3=CCCCC3)CC2)[C@H](C)[C@@H](O)/C(C)=C\CCc2c(O)c(cc3c2SCC(=O)N3)NC(=O)C1
Standard InChI: InChI=1S/C39H49N3O8S/c1-24-13-12-17-28-35(46)29(22-30-36(28)51-23-33(44)41-30)40-32(43)21-27(49-3)16-10-5-4-6-11-18-31(25(2)34(24)45)50-38(48)39(19-20-39)42-37(47)26-14-8-7-9-15-26/h4-6,10-11,13-14,16,22,25,27,31,34,45-46H,7-9,12,15,17-21,23H2,1-3H3,(H,40,43)(H,41,44)(H,42,47)/b5-4+,11-6+,16-10+,24-13-/t25-,27-,31-,34-/m0/s1
Standard InChI Key: YIMYDHUFVYSTEY-DYZRBLGFSA-N
Alternative Forms
Associated Targets(Human)
HeLa (62764 Activities)
HT-29 (80576 Activities)
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U-937 (7138 Activities)
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HCT-116 (91556 Activities)
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HL-60 (67320 Activities)
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THP-1 (11052 Activities)
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Associated Targets(non-human)
B16 (5829 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
| Molecular Weight: 719.90 | Molecular Weight (Monoisotopic): 719.3240 | AlogP: 5.79 | #Rotatable Bonds: 5 |
| Polar Surface Area: 163.29 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.14 | CX Basic pKa: | CX LogP: 4.84 | CX LogD: 4.83 |
| Aromatic Rings: 1 | Heavy Atoms: 51 | QED Weighted: 0.11 | Np Likeness Score: 0.99 |
References
| 1. 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] |
Source
Source(1):