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ID: ALA153117
Max Phase: Preclinical
Molecular Formula: C33H48O6
Molecular Weight: 540.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@@]12CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)C1=C(C(C)C)C(=O)C2=O
Standard InChI: InChI=1S/C33H48O6/c1-18(2)24-25-20-10-11-22-30(6)14-13-23(39-19(3)34)29(4,5)21(30)12-15-32(22,8)31(20,7)16-17-33(25,28(37)38-9)27(36)26(24)35/h18,20-23H,10-17H2,1-9H3/t20-,21+,22-,23+,30+,31-,32-,33+/m1/s1
Standard InChI Key: SQNAVENFPQWCIW-YHXGQZGQSA-N
Associated Targets(Human)
CCRF-CEM 65223 Activities
SW-620 52400 Activities
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U-87 MG 3946 Activities
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HepG2 196354 Activities
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A549 127892 Activities
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MCF7 126967 Activities
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U2OS 164939 Activities
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SAOS-2 672 Activities
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BT-549 31254 Activities
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MDA-MB-238 12 Activities
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LNCaP 8286 Activities
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DU-145 51482 Activities
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HT-29 80576 Activities
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OVCAR-3 48710 Activities
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Caco-2 12174 Activities
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SK-MEL3 228 Activities
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Homo sapiens 32628 Activities
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K562 73714 Activities
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CEM-DNR 114 Activities
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CEM-VCR 1/F3 4 Activities
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CEM-VCR 1/D/5 4 Activities
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CEM-VCR 4 Activities
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PC-3 62116 Activities
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SK-MEL-2 46422 Activities
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Associated Targets(non-human)
B16 5829 Activities
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NIH3T3 5395 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: 540.74 | Molecular Weight (Monoisotopic): 540.3451 | AlogP: 6.25 | #Rotatable Bonds: 3 |
| Polar Surface Area: 86.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.81 | CX LogD: 6.81 |
| Aromatic Rings: 0 | Heavy Atoms: 39 | QED Weighted: 0.24 | Np Likeness Score: 2.71 |
References
| 1. Sarek J, Klinot J, Dzubák P, Klinotová E, Nosková V, Krecek V, Korínková G, Thomson JO, Janost'áková A, Wang S, Parsons S, Fischer PM, Zhelev NZ, Hajdúch M.. (2003) New lupane derived compounds with pro-apoptotic activity in cancer cells: synthesis and structure-activity relationships., 46 (25): [PMID:14640549] [10.1021/jm020854p] |
| 2. Urban M, Sarek J, Kvasnica M, Tislerova I, Hajduch M.. (2007) Triterpenoid pyrazines and benzopyrazines with cytotoxic activity., 70 (4): [PMID:17371067] [10.1021/np060436d] |
Source
Source(1):