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ID: ALA1823745
Max Phase: Preclinical
Molecular Formula: C37H38ClN5O7
Molecular Weight: 700.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C/C(=O)c2cc(Cl)ccc2O)ccc1OCCCCCn1cc(COc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)nn1
Standard InChI: InChI=1S/C37H38ClN5O7/c1-47-34-17-24(8-11-31(44)29-18-25(38)10-12-32(29)45)9-13-33(34)49-16-5-3-4-14-42-22-26(40-41-42)23-50-36-20-30-28(19-35(36)48-2)37(46)43-15-6-7-27(43)21-39-30/h8-13,17-22,27,45H,3-7,14-16,23H2,1-2H3/b11-8+/t27-/m0/s1
Standard InChI Key: GQXJOODLCRMCMU-HSDHKRTLSA-N
Associated Targets(Human)
COLO 205 (50209 Activities)
A2780 (11979 Activities)
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MCF7 (126967 Activities)
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PC-3 (62116 Activities)
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ZR-75-1 (953 Activities)
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A549 (127892 Activities)
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HOP-62 (47048 Activities)
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KB (17409 Activities)
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SiHa (2051 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: 700.19 | Molecular Weight (Monoisotopic): 699.2460 | AlogP: 6.70 | #Rotatable Bonds: 15 |
| 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: 6.66 | CX Basic pKa: 4.06 | CX LogP: 6.31 | CX LogD: 5.52 |
| Aromatic Rings: 4 | Heavy Atoms: 50 | QED Weighted: 0.08 | Np Likeness Score: -0.42 |
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):