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ID: ALA2425924
Max Phase: Preclinical
Molecular Formula: C16H20ClN3O
Molecular Weight: 269.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(N(C)c2nc(C)nc3c2CCC3)cc1.Cl
Standard InChI: InChI=1S/C16H19N3O.ClH/c1-11-17-15-6-4-5-14(15)16(18-11)19(2)12-7-9-13(20-3)10-8-12;/h7-10H,4-6H2,1-3H3;1H
Standard InChI Key: UTOASIDSHDIPKE-UHFFFAOYSA-N
Associated Targets(Human)
MDA-MB-231 73002 Activities
MDA-MB-468 9477 Activities
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BT-549 31254 Activities
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Hs-578T 29457 Activities
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MCF7 126967 Activities
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DU-145 51482 Activities
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PC-3 62116 Activities
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UO-31 46270 Activities
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TK-10 45540 Activities
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SN12C 47755 Activities
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RXF 393 41971 Activities
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CAKI-1 44928 Activities
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ACHN 49357 Activities
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A498 42825 Activities
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786-0 47912 Activities
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SK-OV-3 52876 Activities
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OVCAR-8 47708 Activities
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OVCAR-5 45555 Activities
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OVCAR-4 44535 Activities
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OVCAR-3 48710 Activities
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IGROV-1 47897 Activities
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UACC-62 47335 Activities
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SK-MEL-5 47095 Activities
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SK-MEL-28 48833 Activities
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SK-MEL-2 46422 Activities
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MDA-MB-435 38290 Activities
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M14 47487 Activities
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LOX IMVI 44321 Activities
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U-251 51189 Activities
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SNB-75 44215 Activities
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SNB-19 46794 Activities
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SF-539 44845 Activities
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SF-295 48000 Activities
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SF-268 49410 Activities
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SW-620 52400 Activities
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KM12 47707 Activities
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HT-29 80576 Activities
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HCT-15 51914 Activities
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HCT-116 91556 Activities
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HCC 2998 41480 Activities
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COLO 205 50209 Activities
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NCI-H522 44358 Activities
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NCI-H460 60772 Activities
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NCI-H322M 45589 Activities
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NCI-H23 49055 Activities
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NCI-H226 44470 Activities
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HOP-92 41141 Activities
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HOP-62 47048 Activities
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A549 127892 Activities
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SR 39847 Activities
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RPMI-8226 44974 Activities
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MOLT-4 49676 Activities
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K562 73714 Activities
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HL-60(TB) 4309 Activities
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CCRF-CEM 65223 Activities
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Tubulin beta-3 chain 22 Activities
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HeLa 62764 Activities
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P-glycoprotein 1 14716 Activities
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Associated Targets(non-human)
Tubulin 1327 Activities
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Mus musculus 284745 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: 269.35 | Molecular Weight (Monoisotopic): 269.1528 | AlogP: 3.05 | #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: 5.73 | CX LogP: 3.40 | CX LogD: 3.39 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.86 | Np Likeness Score: -1.19 |
References
| 1. Gangjee A, Zhao Y, Raghavan S, Rohena CC, Mooberry SL, Hamel E.. (2013) Structure-activity relationship and in vitro and in vivo evaluation of the potent cytotoxic anti-microtubule agent N-(4-methoxyphenyl)-N,2,6-trimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-aminium chloride and its analogues as antitumor agents., 56 (17): [PMID:23895532] [10.1021/jm400639z] |
Source
Source(1):