ID: ALA3349389
Chembl Id: CHEMBL3349389
Max Phase: Preclinical
Molecular Formula: C38H52N8O8
Molecular Weight: 748.88
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](N)Cc1ccccc1
Standard InChI: InChI=1S/C38H52N8O8/c1-23(2)15-29(32(47)19-33(48)43-24(3)35(50)46-31(38(53)54-4)17-26-13-9-6-10-14-26)45-37(52)30(18-27-20-40-22-42-27)44-34(49)21-41-36(51)28(39)16-25-11-7-5-8-12-25/h5-14,20,22-24,28-32,47H,15-19,21,39H2,1-4H3,(H,40,42)(H,41,51)(H,43,48)(H,44,49)(H,45,52)(H,46,50)/t24-,28-,29-,30-,31-,32-/m0/s1
Standard InChI Key: OHFBCDFWQFKELV-KNIQQNQGSA-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: Small molecule | 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: 748.88 | Molecular Weight (Monoisotopic): 748.3908 | AlogP: -0.19 | #Rotatable Bonds: 21 |
| Polar Surface Area: 246.73 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.68 | CX Basic pKa: 7.71 | CX LogP: -0.10 | CX LogD: -0.63 |
| Aromatic Rings: 3 | Heavy Atoms: 54 | QED Weighted: 0.07 | Np Likeness Score: 0.17 |
| 1. Maibaum J, Rich DH.. (1988) Inhibition of porcine pepsin by two substrate analogues containing statine. The effect of histidine at the P2 subsite on the inhibition of aspartic proteinases., 31 (3): [PMID:3126296] [10.1021/jm00398a022] |
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