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ID: ALA4783328
Max Phase: Preclinical
Molecular Formula: C27H19NO2
Molecular Weight: 389.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C1=C2CNCC3=Cc4c(ccc5ccccc45)OC23Oc2ccc3ccccc3c21
Standard InChI: InChI=1S/C27H19NO2/c1-3-7-21-17(5-1)9-11-25-23(21)13-19-15-28-16-20-14-24-22-8-4-2-6-18(22)10-12-26(24)30-27(19,20)29-25/h1-14,28H,15-16H2
Standard InChI Key: FKUSUQUCJVZNII-UHFFFAOYSA-N
Associated Targets(Human)
RPMI-8226 44974 Activities
LOX IMVI 44321 Activities
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CCRF-CEM 65223 Activities
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HL-60(TB) 4309 Activities
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K562 73714 Activities
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MOLT-4 49676 Activities
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SR 39847 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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KM12 47707 Activities
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SW-620 52400 Activities
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SF-268 49410 Activities
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SF-295 48000 Activities
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SF-539 44845 Activities
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SNB-19 46794 Activities
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SNB-75 44215 Activities
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U-251 51189 Activities
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Malme-3M 44254 Activities
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M14 47487 Activities
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MDA-MB-435 38290 Activities
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SK-MEL-2 46422 Activities
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SK-MEL-28 48833 Activities
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SK-MEL-5 47095 Activities
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UACC-257 46019 Activities
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UACC-62 47335 Activities
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IGROV-1 47897 Activities
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OVCAR-3 48710 Activities
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OVCAR-4 44535 Activities
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OVCAR-8 47708 Activities
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NCI/ADR-RES 33767 Activities
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SK-OV-3 52876 Activities
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MCF7 126967 Activities
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MDA-MB-231 73002 Activities
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Hs-578T 29457 Activities
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BT-549 31254 Activities
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T47D 39041 Activities
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MDA-MB-468 9477 Activities
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A549 127892 Activities
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EKVX 44102 Activities
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HOP-62 47048 Activities
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HOP-92 41141 Activities
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NCI-H226 44470 Activities
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NCI-H23 49055 Activities
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NCI-H322M 45589 Activities
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NCI-H460 60772 Activities
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NCI-H522 44358 Activities
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786-0 47912 Activities
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CAKI-1 44928 Activities
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RXF 393 41971 Activities
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SN12C 47755 Activities
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TK-10 45540 Activities
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UO-31 46270 Activities
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PC-3 62116 Activities
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DU-145 51482 Activities
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Leukemia cell 223 Activities
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Tubulin 5180 Activities
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A498 42825 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
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Properties
| Molecular Weight: 389.45 | Molecular Weight (Monoisotopic): 389.1416 | AlogP: 5.54 | #Rotatable Bonds: 0 |
| Polar Surface Area: 30.49 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.53 | CX LogP: 5.49 | CX LogD: 5.12 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.43 | Np Likeness Score: 0.42 |
References
| 1. Sundriyal S,Eeda V,Lagisetty P,Awasthi V. (2021) Tubulin inhibitory activity of a novel colchicine-binding compounds based on a dinaphthospiropyranran scaffold., 29 [PMID:33223461] [10.1016/j.bmc.2020.115874] |
Source
Source(1):