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ID: ALA3109450
Max Phase: Preclinical
Molecular Formula: C23H29N5O10
Molecular Weight: 535.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@@H](C(=O)OC)O[C@@H]2C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OC)[C@H]3O[C@]21O
Standard InChI: InChI=1S/C23H29N5O10/c1-5-9(2)21(30)37-17-13(29)15(22(31)34-4)36-11-6-10-14(38-23(11,17)32)16(33-3)20(35-10)28-8-27-12-18(24)25-7-26-19(12)28/h5,7-8,10-11,13-17,20,29,32H,6H2,1-4H3,(H2,24,25,26)/b9-5+/t10-,11-,13-,14+,15+,16-,17+,20-,23-/m1/s1
Standard InChI Key: PXURTMJWRXVZEJ-SYDSVXEMSA-N
Associated Targets(Human)
MCF7 126967 Activities
Nitric oxide synthase, inducible 1636 Activities
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HEK293 82097 Activities
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Associated Targets(non-human)
Streptomyces 126 Activities
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Molecule Features
| 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 |
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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Properties
| Molecular Weight: 535.51 | Molecular Weight (Monoisotopic): 535.1914 | AlogP: -1.02 | #Rotatable Bonds: 5 |
| Polar Surface Area: 199.60 | Molecular Species: NEUTRAL | HBA: 15 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.09 | CX Basic pKa: 4.92 | CX LogP: 0.27 | CX LogD: 0.27 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.31 | Np Likeness Score: 2.30 |
References
| 1. Chai X, Youn UJ, Sun D, Dai J, Williams P, Kondratyuk TP, Borris RP, Davies J, Villanueva IG, Pezzuto JM, Chang LC.. (2014) Herbicidin congeners, undecose nucleosides from an organic extract of Streptomyces sp. L-9-10., 77 (2): [PMID:24533857] [10.1021/np4006635] |
Source
Source(1):