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ID: ALA4280054
Max Phase: Preclinical
Molecular Formula: C31H47NO4
Molecular Weight: 497.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC(=O)[C@@H]3[C@@]4(C)CC/C(=N\O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Standard InChI: InChI=1S/C31H47NO4/c1-26(2)13-15-31(25(34)36-8)16-14-29(6)19(20(31)18-26)17-21(33)24-28(5)11-10-23(32-35)27(3,4)22(28)9-12-30(24,29)7/h17,20,22,24,35H,9-16,18H2,1-8H3/b32-23+/t20-,22-,24+,28-,29+,30+,31-/m0/s1
Standard InChI Key: DEQYIRIAIXPQTG-DNDMAMFESA-N
Associated Targets(Human)
MCF7 (126967 Activities)
HL60/ADR (13 Activities)
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HL-60 (67320 Activities)
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MCF-12A (112 Activities)
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T47D (39041 Activities)
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MDA-MB-468 (9477 Activities)
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MDA-MB-231 (73002 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: 497.72 | Molecular Weight (Monoisotopic): 497.3505 | AlogP: 6.97 | #Rotatable Bonds: 1 |
| Polar Surface Area: 75.96 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.36 | CX Basic pKa: 2.20 | CX LogP: 6.75 | CX LogD: 6.75 |
| Aromatic Rings: 0 | Heavy Atoms: 36 | QED Weighted: 0.24 | Np Likeness Score: 2.91 |
References
| 1. 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):