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ID: ALA1823738
Max Phase: Preclinical
Molecular Formula: C36H37N5O7
Molecular Weight: 651.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C/C(=O)c2ccccc2O)ccc1OCCCCn1cc(COc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)nn1
Standard InChI: InChI=1S/C36H37N5O7/c1-45-33-18-24(11-13-31(43)27-9-3-4-10-30(27)42)12-14-32(33)47-17-6-5-15-40-22-25(38-39-40)23-48-35-20-29-28(19-34(35)46-2)36(44)41-16-7-8-26(41)21-37-29/h3-4,9-14,18-22,26,42H,5-8,15-17,23H2,1-2H3/b13-11+/t26-/m0/s1
Standard InChI Key: KMUSZFHAVLGOED-PUHSMXRQSA-N
Associated Targets(Human)
A2780 (11979 Activities)
PC-3 (62116 Activities)
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MCF7 (126967 Activities)
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SiHa (2051 Activities)
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ZR-75-1 (953 Activities)
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HOP-62 (47048 Activities)
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A549 (127892 Activities)
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KB (17409 Activities)
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COLO 205 (50209 Activities)
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CCND1 Tchem G1/S-specific cyclin D1 (19 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: 651.72 | Molecular Weight (Monoisotopic): 651.2693 | AlogP: 5.66 | #Rotatable Bonds: 14 |
| Polar Surface Area: 137.60 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 7.19 | CX Basic pKa: 4.06 | CX LogP: 5.26 | CX LogD: 4.85 |
| Aromatic Rings: 4 | Heavy Atoms: 48 | QED Weighted: 0.10 | Np Likeness Score: -0.34 |
References
| 1. Kamal A, Prabhakar S, Janaki Ramaiah M, Venkat Reddy P, Ratna Reddy Ch, Mallareddy A, Shankaraiah N, Lakshmi Narayan Reddy T, Pushpavalli SN, Pal-Bhadra M.. (2011) Synthesis and anticancer activity of chalcone-pyrrolobenzodiazepine conjugates linked via 1,2,3-triazole ring side-armed with alkane spacers., 46 (9): [PMID:21676506] [10.1016/j.ejmech.2011.05.050] |
Source
Source(1):