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ID: ALA5270787
Max Phase: Preclinical
Molecular Formula: C30H45ClN2O5
Molecular Weight: 512.69
Associated Items:
Representations
Canonical SMILES: C[C@]12CC[C@H](OC(=O)NC3CCNCC3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O.Cl
Standard InChI: InChI=1S/C30H44N2O5.ClH/c1-28-12-7-22(37-27(34)32-21-10-15-31-16-11-21)17-20(28)4-5-25-24(28)8-13-29(2)23(9-14-30(25,29)35)19-3-6-26(33)36-18-19;/h3,6,18,20-25,31,35H,4-5,7-17H2,1-2H3,(H,32,34);1H/t20-,22+,23-,24+,25-,28+,29-,30+;/m1./s1
Standard InChI Key: KLDNGJAIPPKAKN-GSFHTSSDSA-N
Associated Targets(Human)
HeLa (62764 Activities)
HepG2 (196354 Activities)
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Daudi (625 Activities)
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MV4-11 (7307 Activities)
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Jurkat (10389 Activities)
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HT-1080 (3966 Activities)
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PC-3 (62116 Activities)
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AGS (1999 Activities)
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MCF7 (126967 Activities)
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NCI-H2228 (1030 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 512.69 | Molecular Weight (Monoisotopic): 512.3250 | AlogP: 4.73 | #Rotatable Bonds: 3 |
| Polar Surface Area: 100.80 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.03 | CX LogP: 3.25 | CX LogD: 0.72 |
| Aromatic Rings: 1 | Heavy Atoms: 37 | QED Weighted: 0.54 | Np Likeness Score: 1.84 |
References
| 1. Zhong Y, Zhao C, Wu WY, Fan TY, Li NG, Chen M, Duan JA, Shi ZH.. (2020) Total synthesis, chemical modification and structure-activity relationship of bufadienolides., 189 [PMID:31945667] [10.1016/j.ejmech.2020.112038] |
Source
Source(1):