ID: ALA4877546
PubChem CID: 164628932
Max Phase: Preclinical
Molecular Formula: C106H141N29O20
Molecular Weight: 2141.48
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](CCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](C)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
Standard InChI: InChI=1S/C106H141N29O20/c1-58(86(109)138)121-96(148)77(48-60-22-6-3-7-23-60)129-94(146)75(35-20-44-118-105(112)113)124-91(143)73(33-18-41-107)126-101(153)82-56-120-89(141)70-52-69-53-71(54-70)90(142)128-79(50-62-37-39-64-26-12-14-30-67(64)46-62)98(150)134-83(57-136)102(154)132-81(55-84(108)137)99(151)131-80(51-63-38-40-65-27-13-15-31-68(65)47-63)100(152)135-85(66-28-10-5-11-29-66)103(155)127-72(32-16-17-42-116-88(69)140)93(145)130-78(49-61-24-8-4-9-25-61)97(149)122-59(2)87(139)123-74(34-19-43-117-104(110)111)92(144)125-76(95(147)133-82)36-21-45-119-106(114)115/h4-5,8-15,24-31,37-40,46-47,52-54,58-60,72-83,85,136H,3,6-7,16-23,32-36,41-45,48-51,55-57,107H2,1-2H3,(H2,108,137)(H2,109,138)(H,116,140)(H,120,141)(H,121,148)(H,122,149)(H,123,139)(H,124,143)(H,125,144)(H,126,153)(H,127,155)(H,128,142)(H,129,146)(H,130,145)(H,131,151)(H,132,154)(H,133,147)(H,134,150)(H,135,152)(H4,110,111,117)(H4,112,113,118)(H4,114,115,119)/t58-,59+,72+,73+,74-,75-,76+,77+,78-,79-,80-,81+,82+,83+,85+/m1/s1
Standard InChI Key: KTEHJULGHKBQDA-VEZMDHJTSA-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: 2141.48 | Molecular Weight (Monoisotopic): 2140.0908 | 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):