ID: ALA4876688
PubChem CID: 164627708
Max Phase: Preclinical
Molecular Formula: C109H139N31O21
Molecular Weight: 2219.51
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](Cc2ccc4ccccc4c2)C(=O)N[C@@H](CC(N)=O)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/C109H139N31O21/c1-59(89(114)144)126-99(154)78(49-60-21-5-2-6-22-60)134-96(151)75(34-19-45-123-108(117)118)127-93(148)73(32-17-42-110)130-105(160)84-58-125-91(146)70-53-69-54-71(55-70)92(147)133-80(51-62-36-38-64-25-11-13-29-67(64)47-62)101(156)137-83(57-87(113)143)103(158)138-82(56-86(112)142)102(157)136-81(52-63-37-39-65-26-12-14-30-68(65)48-63)104(159)140-88(66-27-9-4-10-28-66)106(161)132-72(31-15-16-43-121-90(69)145)95(150)135-79(50-61-23-7-3-8-24-61)100(155)131-77(40-41-85(111)141)98(153)129-74(33-18-44-122-107(115)116)94(149)128-76(97(152)139-84)35-20-46-124-109(119)120/h2-14,21-30,36-39,47-48,53-55,59,72-84,88H,15-20,31-35,40-46,49-52,56-58,110H2,1H3,(H2,111,141)(H2,112,142)(H2,113,143)(H2,114,144)(H,121,145)(H,125,146)(H,126,154)(H,127,148)(H,128,149)(H,129,153)(H,130,160)(H,131,155)(H,132,161)(H,133,147)(H,134,151)(H,135,150)(H,136,157)(H,137,156)(H,138,158)(H,139,152)(H,140,159)(H4,115,116,122)(H4,117,118,123)(H4,119,120,124)/t59-,72+,73+,74-,75-,76+,77-,78+,79-,80-,81-,82+,83+,84+,88+/m1/s1
Standard InChI Key: VLWXVFOHANQLQC-RJTAYOCTSA-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: 2219.51 | Molecular Weight (Monoisotopic): 2218.0762 | 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):