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ID: ALA4758455
Max Phase: Preclinical
Molecular Formula: C19H20N4O
Molecular Weight: 320.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc2cc(N(C)c3nc(N)nc4c3CCC4)ccc12
Standard InChI: InChI=1S/C19H20N4O/c1-23(18-15-6-4-7-16(15)21-19(20)22-18)13-9-10-14-12(11-13)5-3-8-17(14)24-2/h3,5,8-11H,4,6-7H2,1-2H3,(H2,20,21,22)
Standard InChI Key: MRTCLFKTPZMDBI-UHFFFAOYSA-N
Associated Targets(Human)
MDA-MB-435 (38290 Activities)
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: 320.40 | Molecular Weight (Monoisotopic): 320.1637 | AlogP: 3.48 | #Rotatable Bonds: 3 |
| Polar Surface Area: 64.27 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.71 | CX LogP: 3.87 | CX LogD: 3.79 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.80 | Np Likeness Score: -0.73 |
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):