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ID: ALA1929531
Max Phase: Preclinical
Molecular Formula: C21H29NO5S
Molecular Weight: 407.53
Molecule Type: Small molecule
Associated Items:
ID: ALA1929531
Max Phase: Preclinical
Molecular Formula: C21H29NO5S
Molecular Weight: 407.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1cccc(C[C@H](O)/C=C/[C@H]2COC(=O)N2CCSCCCC(=O)O)c1
Standard InChI: InChI=1S/C21H29NO5S/c1-2-16-5-3-6-17(13-16)14-19(23)9-8-18-15-27-21(26)22(18)10-12-28-11-4-7-20(24)25/h3,5-6,8-9,13,18-19,23H,2,4,7,10-12,14-15H2,1H3,(H,24,25)/b9-8+/t18-,19+/m0/s1
Standard InChI Key: IRIPWGCQFPPQHK-WARJXXDVSA-N
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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 |
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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: 407.53 | Molecular Weight (Monoisotopic): 407.1766 | AlogP: 3.13 | #Rotatable Bonds: 12 |
Polar Surface Area: 87.07 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 4.08 | CX Basic pKa: | CX LogP: 3.48 | CX LogD: 0.37 |
Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.41 | Np Likeness Score: 0.22 |
1. Kambe T, Maruyama T, Nagase T, Ogawa S, Minamoto C, Sakata K, Maruyama T, Nakai H, Toda M.. (2012) Synthesis and evaluation of novel modified γ-lactam prostanoids as EP4 subtype-selective agonists., 20 (2): [PMID:22204740] [10.1016/j.bmc.2011.12.009] |
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