ID: ALA414807
PubChem CID: 44303707
Max Phase: Preclinical
Molecular Formula: C92H113N17O25S3
Molecular Weight: 1953.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H](O)[C@H](NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCC/N=C(/S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]([C@@H](C)O)C(=O)N1)C(=O)O
Standard InChI: InChI=1S/C92H113N17O25S3/c1-51(110)79-88(129)103-72(87(128)105-80(52(2)111)89(130)131)50-137-136-49-71(86(127)100-69(39-54-18-21-57(112)22-19-54)83(124)101-70(40-55-44-95-65-15-7-6-14-60(55)65)85(126)98-67(82(123)104-79)16-8-10-28-93)102-84(125)68(38-53-12-4-3-5-13-53)99-81(122)66(97-75(115)45-106-30-32-107(46-76(116)117)34-36-109(48-78(120)121)37-35-108(33-31-106)47-77(118)119)17-9-11-29-94-91(135)96-56-20-25-62-61(41-56)90(132)134-92(62)63-26-23-58(113)42-73(63)133-74-43-59(114)24-27-64(74)92/h3-7,12-15,18-27,41-44,51-52,66-72,79-80,95,110-114H,8-11,16-17,28-40,45-50,93H2,1-2H3,(H,97,115)(H,98,126)(H,99,122)(H,100,127)(H,101,124)(H,102,125)(H,103,129)(H,104,123)(H,105,128)(H,116,117)(H,118,119)(H,120,121)(H,130,131)(H2,94,96,135)/t51-,52-,66?,67+,68-,69+,70-,71+,72-,79-,80+/m1/s1
Standard InChI Key: KRQJBXNKIMUPOU-UYEPXEHHSA-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: 1953.21 | Molecular Weight (Monoisotopic): 1951.7256 | 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. Achilefu S, Jimenez HN, Dorshow RB, Bugaj JE, Webb EG, Wilhelm RR, Rajagopalan R, Johler J, Erion JL.. (2002) Synthesis, in vitro receptor binding, and in vivo evaluation of fluorescein and carbocyanine peptide-based optical contrast agents., 45 (10): [PMID:11985468] [10.1021/jm010519l] |
Source(1):