ID: ALA4874466
PubChem CID: 164627598
Max Phase: Preclinical
Molecular Formula: C106H136N30O21S
Molecular Weight: 2198.51
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCN)NC(=O)[C@@H]1CNC(=O)c2cc3cc(c2)C(=O)N[C@H](Cc2csc4ccccc24)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](CCCCNC3=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(N)=O
Standard InChI: InChI=1S/C106H136N30O21S/c1-57(86(110)140)122-96(150)75(46-58-21-5-2-6-22-58)130-93(147)72(33-19-43-119-105(113)114)123-90(144)70(31-17-40-107)126-101(155)80-54-121-88(142)65-49-64-50-66(51-65)89(143)129-78(52-67-56-158-82-35-14-13-29-68(67)82)98(152)135-81(55-137)102(156)133-79(53-84(109)139)99(153)132-77(48-60-36-37-61-25-11-12-28-63(61)45-60)100(154)136-85(62-26-9-4-10-27-62)103(157)128-69(30-15-16-41-117-87(64)141)92(146)131-76(47-59-23-7-3-8-24-59)97(151)127-74(38-39-83(108)138)95(149)125-71(32-18-42-118-104(111)112)91(145)124-73(94(148)134-80)34-20-44-120-106(115)116/h2-14,21-29,35-37,45,49-51,56-57,69-81,85,137H,15-20,30-34,38-44,46-48,52-55,107H2,1H3,(H2,108,138)(H2,109,139)(H2,110,140)(H,117,141)(H,121,142)(H,122,150)(H,123,144)(H,124,145)(H,125,149)(H,126,155)(H,127,151)(H,128,157)(H,129,143)(H,130,147)(H,131,146)(H,132,153)(H,133,156)(H,134,148)(H,135,152)(H,136,154)(H4,111,112,118)(H4,113,114,119)(H4,115,116,120)/t57-,69+,70+,71-,72-,73+,74-,75+,76-,77-,78-,79+,80+,81+,85+/m1/s1
Standard InChI Key: ROZVHVLRTMRDDV-KKJXKBQLSA-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: 2198.51 | Molecular Weight (Monoisotopic): 2197.0217 | 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):