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ID: ALA347684
Max Phase: Preclinical
Molecular Formula: C29H24BrN3O8
Molecular Weight: 622.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC1C(CO)OC(n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)NC4=O)C(OC(=O)CBr)C1O
Standard InChI: InChI=1S/C29H24BrN3O8/c1-39-25-16(11-34)40-29(26(24(25)36)41-17(35)10-30)33-15-9-5-3-7-13(15)19-21-20(27(37)32-28(21)38)18-12-6-2-4-8-14(12)31-22(18)23(19)33/h2-9,16,24-26,29,31,34,36H,10-11H2,1H3,(H,32,37,38)
Standard InChI Key: XAXUMCRVNQGORJ-UHFFFAOYSA-N
Associated Targets(Human)
PRKD3 Tchem Protein kinase C (PKC) (1010 Activities)
TOP1 Tclin DNA topoisomerase I (7553 Activities)
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CEM-SS (2428 Activities)
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Associated Targets(non-human)
P388 (20296 Activities)
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Bacillus cereus (7522 Activities)
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Streptomyces chartreusis (24 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: 622.43 | Molecular Weight (Monoisotopic): 621.0747 | AlogP: 2.88 | #Rotatable Bonds: 5 |
| Polar Surface Area: 152.11 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.03 | CX Basic pKa: | CX LogP: 2.55 | CX LogD: 2.46 |
| Aromatic Rings: 5 | Heavy Atoms: 41 | QED Weighted: 0.13 | Np Likeness Score: 0.97 |
References
| 1. Moreau P, Anizon F, Sancelme M, Prudhomme M, Bailly C, Sevère D, Riou JF, Fabbro D, Meyer T, Aubertin AM.. (1999) Syntheses and biological activities of rebeccamycin analogues. Introduction of a halogenoacetyl substituent., 42 (4): [PMID:10052965] [10.1021/jm980396d] |
Source
Source(1):