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ID: ALA4791869
Max Phase: Preclinical
Molecular Formula: C20H21N3O
Molecular Weight: 319.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc2c(N(C)c3nc(C)nc4c3CCC4)cccc12
Standard InChI: InChI=1S/C20H21N3O/c1-13-21-17-10-4-9-16(17)20(22-13)23(2)18-11-5-8-15-14(18)7-6-12-19(15)24-3/h5-8,11-12H,4,9-10H2,1-3H3
Standard InChI Key: KDBCEMKQVRYTRG-UHFFFAOYSA-N
Associated Targets(Human)
MDA-MB-435 (38290 Activities)
U-251 (51189 Activities)
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HeLa (62764 Activities)
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TUBB3 Tclin Tubulin beta-3 chain (22 Activities)
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SK-OV-3 (52876 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 319.41 | Molecular Weight (Monoisotopic): 319.1685 | AlogP: 4.20 | #Rotatable Bonds: 3 |
| Polar Surface Area: 38.25 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.70 | CX LogP: 4.40 | CX LogD: 4.39 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.72 | Np Likeness Score: -0.99 |
References
| 1. Xiang W,Quadery TM,Hamel E,Luckett-Chastain LR,Ihnat MA,Mooberry SL,Gangjee A. (2021) The 3-D conformational shape of N-naphthyl-cyclopenta[d]pyrimidines affects their potency as microtubule targeting agents and their antitumor activity., 29 [PMID:33310545] [10.1016/j.bmc.2020.115887] |
Source
Source(1):