ID: ALA4876249
PubChem CID: 164626535
Max Phase: Preclinical
Molecular Formula: C94H121N27O18
Molecular Weight: 1917.17
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCNC(=O)c3cc(cc(c3)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](c3ccccc3)C(=O)N2)C(=O)NC[C@@H](C(=O)N[C@@H](CCN)CC(=O)N[C@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
Standard InChI: InChI=1S/C94H121N27O18/c1-51-78(126)112-66(27-15-37-106-93(100)101)82(130)113-67(28-16-38-107-94(102)103)84(132)119-72(89(137)110-63(33-34-95)47-75(124)111-64(77(97)125)26-14-36-105-92(98)99)49-108-80(128)61-44-60-45-62(46-61)81(129)115-69(42-53-29-31-55-19-8-10-23-58(55)39-53)86(134)120-73(50-122)90(138)118-71(48-74(96)123)87(135)117-70(43-54-30-32-56-20-9-11-24-59(56)40-54)88(136)121-76(57-21-6-3-7-22-57)91(139)114-65(25-12-13-35-104-79(60)127)83(131)116-68(85(133)109-51)41-52-17-4-2-5-18-52/h2-11,17-24,29-32,39-40,44-46,51,63-73,76,122H,12-16,25-28,33-38,41-43,47-50,95H2,1H3,(H2,96,123)(H2,97,125)(H,104,127)(H,108,128)(H,109,133)(H,110,137)(H,111,124)(H,112,126)(H,113,130)(H,114,139)(H,115,129)(H,116,131)(H,117,135)(H,118,138)(H,119,132)(H,120,134)(H,121,136)(H4,98,99,105)(H4,100,101,106)(H4,102,103,107)/t51-,63-,64+,65-,66+,67-,68+,69+,70+,71-,72-,73-,76-/m0/s1
Standard InChI Key: JMHILDAQYOLBRH-VBRUPBHWSA-N
Molfile:
RDKit 2D
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M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 1917.17 | Molecular Weight (Monoisotopic): 1915.9383 | 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: ┄ |
| 1. Buyanova M, Cai S, Cooper J, Rhodes C, Salim H, Sahni A, Upadhyaya P, Yang R, Sarkar A, Li N, Wang QE, Pei D.. (2021) Discovery of a Bicyclic Peptidyl Pan-Ras Inhibitor., 64 (17.0): [PMID:34415745] [10.1021/acs.jmedchem.1c01130] |
Source(1):