ID: ALA4098557
PubChem CID: 137662055
Max Phase: Preclinical
Molecular Formula: C91H146N34O19S3
Molecular Weight: 2116.59
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c4ccccc24)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSCCC3=O)NC(=O)[C@H](C)NC1=O
Standard InChI: InChI=1S/C91H146N34O19S3/c1-49(2)38-62-80(137)110-51(5)73(130)120-66-43-145-35-27-70(127)123-46-124(71(128)28-36-146-44-67(121-74(131)55(92)19-11-30-104-87(94)95)85(142)118-64(40-52-16-7-6-8-17-52)82(139)112-58(76(133)116-62)22-13-32-106-89(98)99)48-125(47-123)72(129)29-37-147-45-68(84(141)114-59(23-14-33-107-90(100)101)77(134)119-65(86(143)144)41-53-42-109-56-20-10-9-18-54(53)56)122-78(135)60(24-15-34-108-91(102)103)111-81(138)63(39-50(3)4)117-79(136)61(25-26-69(93)126)115-75(132)57(113-83(66)140)21-12-31-105-88(96)97/h6-10,16-18,20,42,49-51,55,57-68,109H,11-15,19,21-41,43-48,92H2,1-5H3,(H2,93,126)(H,110,137)(H,111,138)(H,112,139)(H,113,140)(H,114,141)(H,115,132)(H,116,133)(H,117,136)(H,118,142)(H,119,134)(H,120,130)(H,121,131)(H,122,135)(H,143,144)(H4,94,95,104)(H4,96,97,105)(H4,98,99,106)(H4,100,101,107)(H4,102,103,108)/t51-,55-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-/m0/s1
Standard InChI Key: IAHJTJAHNSHYFK-IOBGLNQYSA-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: 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: 2116.59 | Molecular Weight (Monoisotopic): 2115.0666 | 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. Middendorp SJ, Wilbs J, Quarroz C, Calzavarini S, Angelillo-Scherrer A, Heinis C.. (2017) Peptide Macrocycle Inhibitor of Coagulation Factor XII with Subnanomolar Affinity and High Target Selectivity., 60 (3): [PMID:28045547] [10.1021/acs.jmedchem.6b01548] |
Source(1):