ID: ALA4104497
PubChem CID: 137656801
Max Phase: Preclinical
Molecular Formula: C95H148N34O19S4
Molecular Weight: 2198.72
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](Cc3csc4ccccc34)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=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/C95H148N34O19S4/c1-51(2)39-64-83(140)114-62(22-13-34-112-95(106)107)81(138)124-69(85(142)117-61(21-12-33-111-94(104)105)80(137)122-67(90(147)148)41-53-43-113-58-18-7-5-15-55(53)58)46-150-37-28-75(132)127-48-126-49-128(50-127)76(133)29-38-151-47-70(86(143)116-59(19-10-31-109-92(100)101)78(135)118-63(82(139)119-64)25-26-73(97)130)125-88(145)71-23-14-35-129(71)89(146)66(40-52(3)4)121-79(136)60(20-11-32-110-93(102)103)115-84(141)65(42-54-44-152-72-24-8-6-16-56(54)72)120-87(144)68(45-149-36-27-74(126)131)123-77(134)57(96)17-9-30-108-91(98)99/h5-8,15-16,18,24,43-44,51-52,57,59-71,113H,9-14,17,19-23,25-42,45-50,96H2,1-4H3,(H2,97,130)(H,114,140)(H,115,141)(H,116,143)(H,117,142)(H,118,135)(H,119,139)(H,120,144)(H,121,136)(H,122,137)(H,123,134)(H,124,138)(H,125,145)(H,147,148)(H4,98,99,108)(H4,100,101,109)(H4,102,103,110)(H4,104,105,111)(H4,106,107,112)/t57-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1
Standard InChI Key: XOYNYWSBYRIQSE-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: 2198.72 | Molecular Weight (Monoisotopic): 2197.0543 | 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):