ID: ALA4861137
PubChem CID: 164617066
Max Phase: Preclinical
Molecular Formula: C106H133N27O23
Molecular Weight: 2153.40
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](CCC(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](CC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(N)=O)[C@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
Standard InChI: InChI=1S/C106H133N27O23/c1-56-89(141)122-73(26-15-41-116-105(111)112)93(145)123-74(27-16-42-117-106(113)114)95(147)130-81(102(154)120-70(38-39-107)52-85(139)121-80(53-84(109)138)99(151)129-77(46-59-30-34-71(136)35-31-59)100(152)132-86(57(2)135)88(110)140)54-118-91(143)68-49-67-50-69(51-68)92(144)126-78(47-60-28-32-62-19-9-11-23-65(62)43-60)98(150)131-82(55-134)103(155)124-75(36-37-83(108)137)96(148)128-79(48-61-29-33-63-20-10-12-24-66(63)44-61)101(153)133-87(64-21-7-4-8-22-64)104(156)125-72(25-13-14-40-115-90(67)142)94(146)127-76(97(149)119-56)45-58-17-5-3-6-18-58/h3-12,17-24,28-35,43-44,49-51,56-57,70,72-82,86-87,134-136H,13-16,25-27,36-42,45-48,52-55,107H2,1-2H3,(H2,108,137)(H2,109,138)(H2,110,140)(H,115,142)(H,118,143)(H,119,149)(H,120,154)(H,121,139)(H,122,141)(H,123,145)(H,124,155)(H,125,156)(H,126,144)(H,127,146)(H,128,148)(H,129,151)(H,130,147)(H,131,150)(H,132,152)(H,133,153)(H4,111,112,116)(H4,113,114,117)/t56-,57-,70-,72-,73+,74-,75-,76+,77+,78+,79+,80+,81-,82-,86+,87-/m0/s1
Standard InChI Key: RSVPIALKMOUSSD-ZPCLNFOSSA-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: 2153.40 | Molecular Weight (Monoisotopic): 2152.0068 | 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):