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ID: ALA2418091
Max Phase: Preclinical
Molecular Formula: C40H69NO6
Molecular Weight: 659.99
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1ccc(C)c(O)c1CN(C(C)C)C(C)C)[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C
Standard InChI: InChI=1S/C40H69NO6/c1-13-32(38-28(10)22-40(15-3,47-38)34-20-21-39(45,14-2)30(12)46-34)37(44)29(11)35(42)26(8)16-18-31-19-17-27(9)36(43)33(31)23-41(24(4)5)25(6)7/h17,19,24-26,28-30,32,34-35,38,42-43,45H,13-16,18,20-23H2,1-12H3/t26-,28+,29+,30+,32+,34-,35+,38+,39-,40+/m1/s1
Standard InChI Key: KFZXVZRBRBRZMB-DZNBSUFUSA-N
Associated Targets(Human)
MCF7 126967 Activities
HT-29 80576 Activities
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A549 127892 Activities
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Associated Targets(non-human)
P388 20296 Activities
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BALB/3T3 534 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: 659.99 | Molecular Weight (Monoisotopic): 659.5125 | AlogP: 7.76 | #Rotatable Bonds: 16 |
| Polar Surface Area: 99.46 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.72 | CX Basic pKa: 10.05 | CX LogP: 7.85 | CX LogD: 6.73 |
| Aromatic Rings: 1 | Heavy Atoms: 47 | QED Weighted: 0.17 | Np Likeness Score: 1.39 |
References
| 1. Huczyński A, Rutkowski J, Borowicz I, Wietrzyk J, Maj E, Brzezinski B.. (2013) One-pot synthesis and cytotoxicity studies of new Mannich base derivatives of polyether antibiotic--lasalocid acid., 23 (18): [PMID:23932361] [10.1016/j.bmcl.2013.07.040] |
Source
Source(1):