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ID: ALA4437455
Max Phase: Preclinical
Molecular Formula: C29H42N4O3S
Molecular Weight: 526.75
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
Standard InChI: InChI=1S/C29H42N4O3S/c1-2-3-4-5-6-14-21-30-28(37)31-22-15-13-20-26(27(34)32-25-18-11-8-12-19-25)33-29(35)36-23-24-16-9-7-10-17-24/h7-12,16-19,26H,2-6,13-15,20-23H2,1H3,(H,32,34)(H,33,35)(H2,30,31,37)/t26-/m0/s1
Standard InChI Key: NUWUAXVOJNDVOZ-SANMLTNESA-N
Associated Targets(Human)
BXPC-3 (2997 Activities)
MDA-MB-231 (73002 Activities)
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MDA-MB-468 (9477 Activities)
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MCF7 (126967 Activities)
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SIRT2 Tchem NAD-dependent deacetylase sirtuin 2 (3979 Activities)
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SIRT3 Tchem NAD-dependent deacetylase sirtuin 3 (1285 Activities)
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SIRT1 Tchem NAD-dependent deacetylase sirtuin 1 (3505 Activities)
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NCI-H23 (49055 Activities)
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A549 (127892 Activities)
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SW948 (147 Activities)
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HCT-116 (91556 Activities)
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CCD-841CoN (99 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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
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Properties
| Molecular Weight: 526.75 | Molecular Weight (Monoisotopic): 526.2978 | AlogP: 5.92 | #Rotatable Bonds: 17 |
| Polar Surface Area: 91.49 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.13 | CX Basic pKa: | CX LogP: 6.59 | CX LogD: 6.59 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.15 | Np Likeness Score: -0.71 |
References
| 1. Farooqi AS, Hong JY, Cao J, Lu X, Price IR, Zhao Q, Kosciuk T, Yang M, Bai JJ, Lin H.. (2019) Novel Lysine-Based Thioureas as Mechanism-Based Inhibitors of Sirtuin 2 (SIRT2) with Anticancer Activity in a Colorectal Cancer Murine Model., 62 (8): [PMID:30986062] [10.1021/acs.jmedchem.9b00191] |
Source
Source(1):