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ID: ALA4759668
Max Phase: Preclinical
Molecular Formula: C24H25NO4S
Molecular Weight: 423.53
Molecule Type: Unknown
Associated Items:
ID: ALA4759668
Max Phase: Preclinical
Molecular Formula: C24H25NO4S
Molecular Weight: 423.53
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCS(=O)(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
Standard InChI: InChI=1S/C24H25NO4S/c1-2-3-17-30(28,29)25(21-9-5-4-6-10-21)18-19-13-15-20(16-14-19)22-11-7-8-12-23(22)24(26)27/h4-16H,2-3,17-18H2,1H3,(H,26,27)
Standard InChI Key: FNIAEMZFSREHLM-UHFFFAOYSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | 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: 423.53 | Molecular Weight (Monoisotopic): 423.1504 | AlogP: 5.19 | #Rotatable Bonds: 9 |
Polar Surface Area: 74.68 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
#RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 3.68 | CX Basic pKa: | CX LogP: 5.08 | CX LogD: 1.76 |
Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.51 | Np Likeness Score: -0.93 |
1. Hernandez-Olmos V,Heering J,Planz V,Liu T,Kaps A,Rajkumar R,Gramzow M,Kaiser A,Schubert-Zsilavecz M,Parnham MJ,Windbergs M,Steinhilber D,Proschak E. (2020) First Structure-Activity Relationship Study of Potent BLT2 Agonists as Potential Wound-Healing Promoters., 63 (20): [PMID:32946232] [10.1021/acs.jmedchem.0c00588] |
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