ID: ALA4859989
PubChem CID: 164618029
Max Phase: Preclinical
Molecular Formula: C111H135FN28O20
Molecular Weight: 2200.47
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C[C@H](NC(=O)[C@@H]1CNC(=O)c2cc3cc(c2)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(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](C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O
Standard InChI: InChI=1S/C111H135FN28O20/c1-61-92(144)128-78(32-18-46-122-109(115)116)97(149)130-80(34-20-48-124-111(119)120)100(152)138-87(106(158)127-62(2)93(145)129-79(33-19-47-123-110(117)118)99(151)136-84(53-64-23-8-4-9-24-64)103(155)133-82(91(114)143)51-65-37-41-76(112)42-38-65)59-125-95(147)74-56-73-57-75(58-74)96(148)134-85(54-66-35-39-68-25-12-14-29-71(68)49-66)104(156)139-88(60-141)107(159)131-81(43-44-89(113)142)101(153)137-86(55-67-36-40-69-26-13-15-30-72(69)50-67)105(157)140-90(70-27-10-5-11-28-70)108(160)132-77(31-16-17-45-121-94(73)146)98(150)135-83(102(154)126-61)52-63-21-6-3-7-22-63/h3-15,21-30,35-42,49-50,56-58,61-62,77-88,90,141H,16-20,31-34,43-48,51-55,59-60H2,1-2H3,(H2,113,142)(H2,114,143)(H,121,146)(H,125,147)(H,126,154)(H,127,158)(H,128,144)(H,129,145)(H,130,149)(H,131,159)(H,132,160)(H,133,155)(H,134,148)(H,135,150)(H,136,151)(H,137,153)(H,138,152)(H,139,156)(H,140,157)(H4,115,116,122)(H4,117,118,123)(H4,119,120,124)/t61-,62-,77-,78+,79+,80-,81-,82-,83+,84+,85+,86+,87-,88-,90-/m0/s1
Standard InChI Key: YFXUDUYHVNXHRE-VQGXBTKJSA-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: 2200.47 | Molecular Weight (Monoisotopic): 2199.0391 | 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):