Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
ID: ALA4074308
Max Phase: Preclinical
Molecular Formula: C79H117N23O19S2
Molecular Weight: 1757.08
Molecule Type: Small molecule
Associated Items:
ID: ALA4074308
Max Phase: Preclinical
Molecular Formula: C79H117N23O19S2
Molecular Weight: 1757.08
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
Standard InChI: InChI=1S/C79H117N23O19S2/c1-44(2)35-50-67(111)98-56-43-123-122-42-55(97-65(109)47(22-11-29-85-78(81)82)89-61(104)39-87-64(108)52(38-63(106)107)94-73(117)58-25-14-31-99(58)75(119)53(95-70(56)114)37-46-19-7-4-8-20-46)69(113)91-48(21-9-10-28-80)66(110)92-49(23-12-30-86-79(83)84)74(118)102-34-16-27-60(102)77(121)101-33-13-24-57(101)71(115)88-40-62(105)90-51(36-45-17-5-3-6-18-45)68(112)96-54(41-103)76(120)100-32-15-26-59(100)72(116)93-50/h3-8,17-20,44,47-60,103H,9-16,21-43,80H2,1-2H3,(H,87,108)(H,88,115)(H,89,104)(H,90,105)(H,91,113)(H,92,110)(H,93,116)(H,94,117)(H,95,114)(H,96,112)(H,97,109)(H,98,111)(H,106,107)(H4,81,82,85)(H4,83,84,86)/t47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1
Standard InChI Key: FMMXTAQMJSANQF-YCTCJDRNSA-N
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 |
---|
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: 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: 1757.08 | Molecular Weight (Monoisotopic): 1755.8338 | 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. Qiu Y, Taichi M, Wei N, Yang H, Luo KQ, Tam JP.. (2017) An Orally Active Bradykinin B1 Receptor Antagonist Engineered as a Bifunctional Chimera of Sunflower Trypsin Inhibitor., 60 (1): [PMID:27977181] [10.1021/acs.jmedchem.6b01011] |
Source(1):