| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1253600
Max Phase: Preclinical
Molecular Formula: C108H165N21O30S3
Molecular Weight: 2333.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)NC(=O)[C@H](CSC/C=C(\C)COCc1cccc(C(=O)c2ccccc2)c1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)NC(=O)[C@H](CCCCNC(C)=C1C(=O)CC(C)(C)CC1=O)NC(=O)CCC(=O)NCOCCOCCOCCOC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)[C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)O
Standard InChI: InChI=1S/C108H165N21O30S3/c1-9-67(3)92(103(145)119-81(105(147)148)40-52-160-8)124-98(140)79(34-19-24-45-113-73-55-74(128(151)152)57-75(56-73)129(153)154)117-102(144)84(63-161-53-39-66(2)61-158-62-70-26-25-29-72(54-70)95(137)71-27-11-10-12-28-71)121-96(138)77(30-15-20-41-109)118-104(146)93(69(5)131)125-99(141)78(31-16-21-42-110)116-101(143)82(60-130)120-97(139)80(32-17-22-43-111)122-107(150)127-100(142)76(33-18-23-44-112-68(4)91-85(132)58-108(6,7)59-86(91)133)115-89(135)38-37-88(134)114-65-157-49-48-155-46-47-156-50-51-159-90(136)36-14-13-35-87-94-83(64-162-87)123-106(149)126-94/h10-12,25-29,39,54-57,67,69,76-84,87,92-94,112-113,130-131H,9,13-24,30-38,40-53,58-65,109-111H2,1-8H3,(H,114,134)(H,115,135)(H,116,143)(H,117,144)(H,118,146)(H,119,145)(H,120,139)(H,121,138)(H,124,140)(H,125,141)(H,147,148)(H2,123,126,149)(H2,122,127,142,150)/b66-39+/t67-,69+,76-,77-,78-,79-,80-,81-,82-,83-,84-,87-,92-,93-,94-/m0/s1
Standard InChI Key: HWZCGTRERFKDMG-KUXOGVNGSA-N
Associated Targets(non-human)
CAAX prenyl protease 2 349 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 2333.83 | Molecular Weight (Monoisotopic): 2332.1193 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
References
| 1. Kyro K, Manandhar SP, Mullen D, Schmidt WK, Distefano MD.. (2010) Photoaffinity labeling of Ras converting enzyme 1 (Rce1p) using a benzophenone-containing peptide substrate., 18 (15): [PMID:20619662] [10.1016/j.bmc.2010.06.024] |
Source
Source(1):