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ID: ALA1977600
Max Phase: Preclinical
Molecular Formula: C53H48N4O6
Molecular Weight: 836.99
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c(C2[C@H]3C(=O)N(c4ccc(Cc5ccc(N6C(=O)[C@@H]7ON(c8ccccc8)C(c8c(C)cc(C)cc8C)[C@@H]7C6=O)cc5)cc4)C(=O)[C@H]3ON2c2ccccc2)c(C)c1
Standard InChI: InChI=1S/C53H48N4O6/c1-30-25-32(3)42(33(4)26-30)46-44-48(62-56(46)40-13-9-7-10-14-40)52(60)54(50(44)58)38-21-17-36(18-22-38)29-37-19-23-39(24-20-37)55-51(59)45-47(43-34(5)27-31(2)28-35(43)6)57(63-49(45)53(55)61)41-15-11-8-12-16-41/h7-28,44-49H,29H2,1-6H3/t44-,45+,46?,47?,48+,49-
Standard InChI Key: CUWBOWMMLWOMMM-NFSLIGEQSA-N
Associated Targets(Human)
SN12C 47755 Activities
NCI-H23 49055 Activities
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ACHN 49357 Activities
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UO-31 46270 Activities
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HL-60 67320 Activities
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SF-539 44845 Activities
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SK-MEL-5 47095 Activities
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Malme-3M 44254 Activities
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A498 42825 Activities
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K562 73714 Activities
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OVCAR-3 48710 Activities
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MOLT-4 49676 Activities
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HOP-62 47048 Activities
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U-251 51189 Activities
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OVCAR-8 47708 Activities
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OVCAR-5 45555 Activities
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SNB-19 46794 Activities
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DMS-273 14108 Activities
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SR 39847 Activities
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M19-MEL 15326 Activities
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TK-10 45540 Activities
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SW-620 52400 Activities
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NCI-H522 44358 Activities
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KM12 47707 Activities
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M14 47487 Activities
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NCI-H322M 45589 Activities
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RPMI-8226 44974 Activities
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LOX IMVI 44321 Activities
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OVCAR-4 44535 Activities
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SK-MEL-2 46422 Activities
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KM-20L2 14967 Activities
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A549 127892 Activities
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HCC 2998 41480 Activities
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SNB-75 44215 Activities
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HCT-116 91556 Activities
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HCT-15 51914 Activities
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SF-268 49410 Activities
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EKVX 44102 Activities
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LXFL 529 14112 Activities
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DMS-114 15429 Activities
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SK-OV-3 52876 Activities
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NCI-H460 60772 Activities
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UACC-62 47335 Activities
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CAKI-1 44928 Activities
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IGROV-1 47897 Activities
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SF-295 48000 Activities
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RXF 631 11415 Activities
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786-0 47912 Activities
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SNB-78 14240 Activities
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UACC-257 46019 Activities
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CCRF-CEM 65223 Activities
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DLD-1 17511 Activities
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NCI-H226 44470 Activities
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HT-29 80576 Activities
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SK-MEL-28 48833 Activities
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COLO 205 50209 Activities
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RXF 393 41971 Activities
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HOP-18 11577 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: 836.99 | Molecular Weight (Monoisotopic): 836.3574 | AlogP: 9.23 | #Rotatable Bonds: 8 |
| Polar Surface Area: 99.70 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.24 | CX Basic pKa: | CX LogP: 11.88 | CX LogD: 11.82 |
| Aromatic Rings: 6 | Heavy Atoms: 63 | QED Weighted: 0.14 | Np Likeness Score: -0.37 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):