| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2086797
Max Phase: Preclinical
Molecular Formula: C92H142N22O27
Molecular Weight: 1988.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)CN1C/C=C\CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(N)=O
Standard InChI: InChI=1S/C92H142N22O27/c1-11-51(8)76(113-71(118)47-114-40-19-13-16-25-70(117)101-67(44-54-21-14-12-15-22-54)88(138)107-62(91(114)141)33-37-75(125)126)90(140)112-68(45-55-26-28-56(115)29-27-55)89(139)104-58(24-20-39-98-92(96)97)82(132)109-64(41-48(2)3)86(136)106-61(32-36-74(123)124)84(134)110-66(43-50(6)7)87(137)111-65(42-49(4)5)85(135)103-57(23-17-18-38-93)80(130)99-52(9)78(128)102-60(31-35-73(121)122)83(133)105-59(30-34-72(119)120)81(131)100-53(10)79(129)108-63(77(95)127)46-69(94)116/h12-15,19,21-22,26-29,48-53,57-68,76,115H,11,16-18,20,23-25,30-47,93H2,1-10H3,(H2,94,116)(H2,95,127)(H,99,130)(H,100,131)(H,101,117)(H,102,128)(H,103,135)(H,104,139)(H,105,133)(H,106,136)(H,107,138)(H,108,129)(H,109,132)(H,110,134)(H,111,137)(H,112,140)(H,113,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H4,96,97,98)/b19-13-/t51-,52-,53-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,76-/m0/s1
Standard InChI Key: RVFTWZXOLYRPQN-NEMAPAQASA-N
Associated Targets(Human)
Transforming protein p21/H-Ras-1 138 Activities
Son of sevenless homolog 1 1023 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 1988.28 | Molecular Weight (Monoisotopic): 1987.0415 | 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. Wang W, Fang G, Rudolph J.. (2012) Ras inhibition via direct Ras binding--is there a path forward?, 22 (18): [PMID:22902659] [10.1016/j.bmcl.2012.07.082] |
Source
Source(1):