ID: ALA4870310
PubChem CID: 100951594
Max Phase: Preclinical
Molecular Formula: C75H108FN25O13
Molecular Weight: 1586.85
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCC[C@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O
Standard InChI: InChI=1S/C75H108FN25O13/c1-4-5-17-50-62(105)97-55(29-30-59(77)103)67(110)100-58(38-46-39-90-49-18-9-8-16-48(46)49)70(113)101-60(41(3)102)71(114)91-40(2)61(104)92-51(19-10-31-86-72(78)79)63(106)93-52(20-11-32-87-73(80)81)64(107)94-53(21-12-33-88-74(82)83)65(108)99-57(37-43-23-26-44-14-6-7-15-45(44)35-43)69(112)96-54(22-13-34-89-75(84)85)66(109)98-56(68(111)95-50)36-42-24-27-47(76)28-25-42/h6-9,14-16,18,23-28,35,39-41,50-58,60,90,102H,4-5,10-13,17,19-22,29-34,36-38H2,1-3H3,(H2,77,103)(H,91,114)(H,92,104)(H,93,106)(H,94,107)(H,95,111)(H,96,112)(H,97,105)(H,98,109)(H,99,108)(H,100,110)(H,101,113)(H4,78,79,86)(H4,80,81,87)(H4,82,83,88)(H4,84,85,89)/t40-,41-,50-,51+,52+,53+,54+,55+,56+,57-,58+,60+/m1/s1
Standard InChI Key: STTDVDZQIPNJOX-QOGSZLFSSA-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 |
|---|
| 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: 1586.85 | Molecular Weight (Monoisotopic): 1585.8542 | 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):