ID: ALA2370904
PubChem CID: 73345506
Max Phase: Preclinical
Molecular Formula: C50H72N14O11
Molecular Weight: 1045.21
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)C(N)CC(N)=O)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
Standard InChI: InChI=1S/C50H72N14O11/c1-5-28(4)41(47(72)60-36(23-31-25-55-26-57-31)48(73)64-20-10-14-38(64)45(70)61-37(49(74)75)22-29-11-7-6-8-12-29)63-44(69)35(21-30-15-17-32(65)18-16-30)59-46(71)40(27(2)3)62-43(68)34(13-9-19-56-50(53)54)58-42(67)33(51)24-39(52)66/h6-8,11-12,15-18,25-28,33-38,40-41,65H,5,9-10,13-14,19-24,51H2,1-4H3,(H2,52,66)(H,55,57)(H,58,67)(H,59,71)(H,60,72)(H,61,70)(H,62,68)(H,63,69)(H,74,75)(H4,53,54,56)/t28-,33?,34-,35-,36-,37-,38-,40-,41-/m0/s1
Standard InChI Key: MPKNWWOXPCCKSV-JXRHJSDVSA-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: 1045.21 | Molecular Weight (Monoisotopic): 1044.5505 | 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. Samanen J, Narindray D, Cash T, Brandeis E, Adams W, Yellin T, Eggleston D, DeBrosse C, Regoli D.. (1989) Potent angiotensin II antagonists with non-beta-branched amino acids in position 5., 32 (2): [PMID:2913307] [10.1021/jm00122a030] |
Source(1):