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ID: ALA2237349
Max Phase: Preclinical
Molecular Formula: C30H46BrNO3
Molecular Weight: 548.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CC[C@@]23CC[C@]4(C)[C@@](OC2=O)([C@@H]3C1)[C@@H](Br)C[C@@H]1[C@@]2(C)CC/C(=N\O)C(C)(C)[C@@H]2CC[C@]14C
Standard InChI: InChI=1S/C30H46BrNO3/c1-24(2)12-14-29-15-13-28(7)27(6)11-8-18-25(3,4)22(32-34)9-10-26(18,5)19(27)16-21(31)30(28,20(29)17-24)35-23(29)33/h18-21,34H,8-17H2,1-7H3/b32-22+/t18-,19+,20+,21-,26-,27+,28-,29-,30+/m0/s1
Standard InChI Key: JSTHQUISSXLUCL-MIIGWKSKSA-N
Associated Targets(Human)
ACHN (49357 Activities)
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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UACC-62 (47335 Activities)
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UACC-257 (46019 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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M14 (47487 Activities)
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Malme-3M (44254 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-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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EKVX (44102 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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MDA-MB-468 (9477 Activities)
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RXF 393 (41971 Activities)
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IGROV-1 (47897 Activities)
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MDA-MB-435 (38290 Activities)
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NCI-H522 (44358 Activities)
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Hs-578T (29457 Activities)
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TK-10 (45540 Activities)
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PC-3 (62116 Activities)
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T47D (39041 Activities)
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BT-549 (31254 Activities)
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MDA-MB-231 (73002 Activities)
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MCF7 (126967 Activities)
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DU-145 (51482 Activities)
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UO-31 (46270 Activities)
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SN12C (47755 Activities)
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CAKI-1 (44928 Activities)
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HL60/ADR (13 Activities)
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HL-60 (67320 Activities)
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MCF-12A (112 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: 548.61 | Molecular Weight (Monoisotopic): 547.2661 | AlogP: 7.75 | #Rotatable Bonds: 0 |
| Polar Surface Area: 58.89 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.10 | CX Basic pKa: 1.95 | CX LogP: 7.62 | CX LogD: 7.62 |
| Aromatic Rings: 0 | Heavy Atoms: 35 | QED Weighted: 0.15 | Np Likeness Score: 2.74 |
References
| 1. Kaminskyy D, Bednarczyk-Cwynar B, Vasylenko O, Kazakova O, Zimenkovsky B, Zaprutko L, Lesyk R. (2012) Synthesis of new potential anticancer agents based on 4-thiazolidinone and oleanane scaffolds, 21 (11): [10.1007/s00044-011-9893-9] |
| 2. Salvador JAR, Leal AS, Valdeira AS, Gonçalves BMF, Alho DPS, Figueiredo SAC, Silvestre SM, Mendes VIS.. (2017) Oleanane-, ursane-, and quinone methide friedelane-type triterpenoid derivatives: Recent advances in cancer treatment., 142 [PMID:28754470] [10.1016/j.ejmech.2017.07.013] |
Source
Source(1):