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ID: ALA4747905
Max Phase: Preclinical
Molecular Formula: C22H24N2O5
Molecular Weight: 396.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cc2c(n1Cc1cc(OC)cc(OC)c1)-c1oncc1CCC2
Standard InChI: InChI=1S/C22H24N2O5/c1-4-28-22(25)19-10-15-6-5-7-16-12-23-29-21(16)20(15)24(19)13-14-8-17(26-2)11-18(9-14)27-3/h8-12H,4-7,13H2,1-3H3
Standard InChI Key: YNGBQIFIRITUMH-UHFFFAOYSA-N
Associated Targets(Human)
HeLa 62764 Activities
SU-DHL10 113 Activities
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Panel NCI-60 (60 carcinoma cell lines) 1088 Activities
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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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MDA-MB-231 73002 Activities
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DU-145 51482 Activities
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MCF7 126967 Activities
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PC-3 62116 Activities
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UO-31 46270 Activities
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SN12C 47755 Activities
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TK-10 45540 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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SK-OV-3 52876 Activities
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786-0 47912 Activities
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NCI/ADR-RES 33767 Activities
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OVCAR-8 47708 Activities
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OVCAR-4 44535 Activities
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OVCAR-5 45555 Activities
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OVCAR-3 48710 Activities
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UACC-62 47335 Activities
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IGROV-1 47897 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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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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KM12 47707 Activities
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NCI-H522 44358 Activities
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NCI-H460 60772 Activities
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NCI-H226 44470 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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COLO 205 50209 Activities
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HCC 2998 41480 Activities
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HCT-116 91556 Activities
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HCT-15 51914 Activities
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HT-29 80576 Activities
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SW-620 52400 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: 396.44 | Molecular Weight (Monoisotopic): 396.1685 | AlogP: 3.87 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.72 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.10 | CX LogP: 3.83 | CX LogD: 3.83 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.59 | Np Likeness Score: -0.78 |
References
| 1. Spanò V,Rocca R,Barreca M,Giallombardo D,Montalbano A,Carbone A,Raimondi MV,Gaudio E,Bortolozzi R,Bai R,Tassone P,Alcaro S,Hamel E,Viola G,Bertoni F,Barraja P. (2020) Pyrrolo[2',3':3,4]cyclohepta[1,2-d][1,2]oxazoles, a New Class of Antimitotic Agents Active against Multiple Malignant Cell Types., 63 (20.0): [PMID:32986419] [10.1021/acs.jmedchem.0c01315] |
Source
Source(1):