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ID: ALA2069023
Max Phase: Preclinical
Molecular Formula: C33H48O7
Molecular Weight: 556.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)CCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4ccc(=O)oc4)CC[C@]32O)C1
Standard InChI: InChI=1S/C33H48O7/c1-31-17-14-24(40-30(36)9-7-5-4-6-8-28(34)38-3)20-23(31)11-12-27-26(31)15-18-32(2)25(16-19-33(27,32)37)22-10-13-29(35)39-21-22/h10,13,21,23-27,37H,4-9,11-12,14-20H2,1-3H3/t23-,24+,25-,26+,27-,31+,32-,33+/m1/s1
Standard InChI Key: MFFIAADGYJRDIR-HKANKZDDSA-N
Associated Targets(Human)
H(+)/Cl(-) exchange transporter 3 23 Activities
HepG2 196354 Activities
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Associated Targets(non-human)
CCRF S-180 1031 Activities
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H22 575 Activities
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Molecule Features
| Natural Product: Yes | 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: 556.74 | Molecular Weight (Monoisotopic): 556.3400 | AlogP: 6.31 | #Rotatable Bonds: 9 |
| Polar Surface Area: 103.04 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 0.27 | CX LogP: 5.47 | CX LogD: 5.47 |
| Aromatic Rings: 1 | Heavy Atoms: 40 | QED Weighted: 0.28 | Np Likeness Score: 2.01 |
References
| 1. Kamano Y, Yamashita A, Nogawa T, Morita H, Takeya K, Itokawa H, Segawa T, Yukita A, Saito K, Katsuyama M, Pettit GR.. (2002) QSAR evaluation of the Ch'an Su and related bufadienolides against the colchicine-resistant primary liver carcinoma cell line PLC/PRF/5(1)., 45 (25): [PMID:12459012] [10.1021/jm0202066] |
| 2. Liu J, Zhang D, Li Y, Chen W, Ruan Z, Deng L, Wang L, Tian H, Yiu A, Fan C, Luo H, Liu S, Wang Y, Xiao G, Chen L, Ye W.. (2013) Discovery of bufadienolides as a novel class of ClC-3 chloride channel activators with antitumor activities., 56 (14): [PMID:23799775] [10.1021/jm400881m] |
Source
Source(1):