ID: ALA2369949
Chembl Id: CHEMBL2369949
PubChem CID: 73346952
Max Phase: Preclinical
Molecular Formula: C37H54N10O9
Molecular Weight: 782.90
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2C[C@H](OC(=O)[C@@H](N)CCCNC(=N)N)CN2C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
Standard InChI: InChI=1S/C37H54N10O9/c1-18(2)12-25-31(50)43-26(13-20-16-42-24-10-6-5-8-22(20)24)32(51)45-27(15-29(48)49)35(54)47-17-21(56-36(55)23(38)9-7-11-41-37(39)40)14-28(47)33(52)46-30(19(3)4)34(53)44-25/h5-6,8,10,16,18-19,21,23,25-28,30,42H,7,9,11-15,17,38H2,1-4H3,(H,43,50)(H,44,53)(H,45,51)(H,46,52)(H,48,49)(H4,39,40,41)/t21-,23-,25-,26+,27-,28-,30+/m0/s1
Standard InChI Key: OLPPPMHETREUNY-ATANYJJVSA-N
| 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: Protein | 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: 782.90 | Molecular Weight (Monoisotopic): 782.4075 | AlogP: -1.06 | #Rotatable Bonds: 13 |
| Polar Surface Area: 304.02 | Molecular Species: ZWITTERION | HBA: 10 | HBD: 10 |
| #RO5 Violations: 2 | HBA (Lipinski): 19 | HBD (Lipinski): 12 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.88 | CX Basic pKa: 12.17 | CX LogP: -2.79 | CX LogD: -2.92 |
| Aromatic Rings: 2 | Heavy Atoms: 56 | QED Weighted: 0.05 | Np Likeness Score: 0.92 |
| 1. Akhteruzzaman S, Kato Y, Hisaka A, Sugiyama Y.. (1999) Primary active transport of peptidic endothelin antagonists by rat hepatic canalicular membrane., 288 (1): [PMID:9918561] |
Source(1):
