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ID: ALA154189
Max Phase: Preclinical
Molecular Formula: C30H22N4O4
Molecular Weight: 502.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c[nH]c2c1C13CC1CN(C(=O)c1cc4cc(NC(=O)c5cc6ccccc6o5)ccc4[nH]1)C3=CC2=O
Standard InChI: InChI=1S/C30H22N4O4/c1-15-13-31-27-22(35)11-25-30(26(15)27)12-18(30)14-34(25)29(37)21-9-17-8-19(6-7-20(17)33-21)32-28(36)24-10-16-4-2-3-5-23(16)38-24/h2-11,13,18,31,33H,12,14H2,1H3,(H,32,36)
Standard InChI Key: BYRVKDUQDLJUBX-UHFFFAOYSA-N
Associated Targets(Human)
SN12C 47755 Activities
NCI-H23 49055 Activities
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UO-31 46270 Activities
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ACHN 49357 Activities
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HOP-92 41141 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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SR 39847 Activities
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SW-620 52400 Activities
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M19-MEL 15326 Activities
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TK-10 45540 Activities
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NCI-H522 44358 Activities
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M14 47487 Activities
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XF498 12972 Activities
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KM12 47707 Activities
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NCI-H322M 45589 Activities
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OVCAR-4 44535 Activities
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LOX IMVI 44321 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-15 51914 Activities
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HCT-116 91556 Activities
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SF-268 49410 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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UACC-257 46019 Activities
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786-0 47912 Activities
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SNB-78 14240 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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SK-MEL-28 48833 Activities
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HT-29 80576 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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Associated Targets(non-human)
L1210 27553 Activities
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P388 20296 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: 502.53 | Molecular Weight (Monoisotopic): 502.1641 | AlogP: 5.30 | #Rotatable Bonds: 3 |
| Polar Surface Area: 111.20 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.77 | CX Basic pKa: | CX LogP: 3.14 | CX LogD: 3.14 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.31 | Np Likeness Score: -0.49 |
References
| 1. Warpehoski MA, Gebhard I, Kelly RC, Krueger WC, Li LH, McGovren JP, Prairie MD, Wicnienski N, Wierenga W.. (1988) Stereoelectronic factors influencing the biological activity and DNA interaction of synthetic antitumor agents modeled on CC-1065., 31 (3): [PMID:3346875] [10.1021/jm00398a017] |
| 2. PubChem BioAssay data set, |
Source
Source(2):