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ID: ALA2398552
Max Phase: Preclinical
Molecular Formula: C41H54N4OS
Molecular Weight: 650.98
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC1CN2CCC1CC2[C@H](NC(=S)NC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12)c1ccnc2ccc(OC)cc12
Standard InChI: InChI=1S/C41H54N4OS/c1-7-27-24-45-20-16-29(27)22-36(45)38(32-15-19-42-35-13-11-31(46-6)23-33(32)35)44-39(47)43-25-40(4)17-8-18-41(5)34-12-9-28(26(2)3)21-30(34)10-14-37(40)41/h7,9,11-13,15,19,21,23,26-27,29,36-38H,1,8,10,14,16-18,20,22,24-25H2,2-6H3,(H2,43,44,47)/t27?,29?,36?,37-,38+,40-,41+/m0/s1
Standard InChI Key: CBYOYRDTFFPIRX-HGQAJNLOSA-N
Associated Targets(Human)
EJ 302 Activities
Jurkat 10389 Activities
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HeLa 62764 Activities
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PC-3 62116 Activities
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5637 630 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: 650.98 | Molecular Weight (Monoisotopic): 650.4018 | AlogP: 8.48 | #Rotatable Bonds: 8 |
| Polar Surface Area: 49.42 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.56 | CX LogP: 8.80 | CX LogD: 7.62 |
| Aromatic Rings: 3 | Heavy Atoms: 47 | QED Weighted: 0.19 | Np Likeness Score: 0.72 |
References
| 1. Xing Y, Zhang W, Song J, Zhang Y, Jiang X, Wang R.. (2013) Anticancer effects of a novel class rosin-derivatives with different mechanisms., 23 (13): [PMID:23707051] [10.1016/j.bmcl.2013.04.069] |
Source
Source(1):