ID: ALA4101024
PubChem CID: 137659360
Max Phase: Preclinical
Molecular Formula: C94H152N34O19S3
Molecular Weight: 2158.67
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
Standard InChI: InChI=1S/C94H152N34O19S3/c1-51(2)39-64-82(139)113-62(25-16-35-111-94(105)106)80(137)124-70(86(143)116-61(24-15-34-110-93(103)104)79(136)122-68(89(146)147)43-55-44-112-58-21-11-10-19-56(55)58)46-149-37-29-74(131)127-48-126-49-128(50-127)75(132)30-38-150-47-71(87(144)115-59(22-13-32-108-91(99)100)77(134)117-63(81(138)119-64)26-27-72(96)129)125-84(141)66(41-53(5)6)120-83(140)65(40-52(3)4)118-78(135)60(23-14-33-109-92(101)102)114-85(142)67(42-54-17-8-7-9-18-54)121-88(145)69(45-148-36-28-73(126)130)123-76(133)57(95)20-12-31-107-90(97)98/h7-11,17-19,21,44,51-53,57,59-71,112H,12-16,20,22-43,45-50,95H2,1-6H3,(H2,96,129)(H,113,139)(H,114,142)(H,115,144)(H,116,143)(H,117,134)(H,118,135)(H,119,138)(H,120,140)(H,121,145)(H,122,136)(H,123,133)(H,124,137)(H,125,141)(H,146,147)(H4,97,98,107)(H4,99,100,108)(H4,101,102,109)(H4,103,104,110)(H4,105,106,111)/t57-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1
Standard InChI Key: FDBMFZBFJXGTJM-WDMUSLQMSA-N
Molfile:
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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: 2158.67 | Molecular Weight (Monoisotopic): 2157.1135 | 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):