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ID: ALA3249556
Max Phase: Preclinical
Molecular Formula: C43H69N13O10S
Molecular Weight: 960.17
Molecule Type: Protein
Associated Items:
ID: ALA3249556
Max Phase: Preclinical
Molecular Formula: C43H69N13O10S
Molecular Weight: 960.17
Molecule Type: Protein
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](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N(C)CC(=O)N[C@@H](CCSC)C(=O)O
Standard InChI: InChI=1S/C43H69N13O10S/c1-8-25(4)36(40(63)53-32(19-27-20-47-23-49-27)41(64)56(6)22-34(59)51-30(42(65)66)15-17-67-7)55-38(61)31(18-26-11-13-28(57)14-12-26)52-39(62)35(24(2)3)54-37(60)29(50-33(58)21-46-5)10-9-16-48-43(44)45/h11-14,20,23-25,29-32,35-36,46,57H,8-10,15-19,21-22H2,1-7H3,(H,47,49)(H,50,58)(H,51,59)(H,52,62)(H,53,63)(H,54,60)(H,55,61)(H,65,66)(H4,44,45,48)/t25-,29-,30-,31-,32-,35-,36-/m0/s1
Standard InChI Key: JOCJOZMGKVINDN-HXUZQKQQSA-N
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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 |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 960.17 | Molecular Weight (Monoisotopic): 959.5011 | AlogP: -1.71 | #Rotatable Bonds: 30 |
Polar Surface Area: 355.05 | Molecular Species: ZWITTERION | HBA: 13 | HBD: 13 |
#RO5 Violations: 3 | HBA (Lipinski): 23 | HBD (Lipinski): 14 | #RO5 Violations (Lipinski): 3 |
CX Acidic pKa: 3.87 | CX Basic pKa: 11.47 | CX LogP: -4.15 | CX LogD: -5.09 |
Aromatic Rings: 2 | Heavy Atoms: 67 | QED Weighted: 0.02 | Np Likeness Score: -0.26 |
1. Moore GJ, Oudeman EM, Ko D, Nystrom DM.. (1979) Synthesis of angiotensin II antagonists containing sarcosine in position 7., 22 (9): [PMID:490564] [10.1021/jm00195a032] |
Source(1):