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ID: ALA2288306
Max Phase: Preclinical
Molecular Formula: C18H18ClN3O2S
Molecular Weight: 375.88
Molecule Type: Small molecule
Associated Items:
ID: ALA2288306
Max Phase: Preclinical
Molecular Formula: C18H18ClN3O2S
Molecular Weight: 375.88
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)SC(Nc2ccccc2)=NN1C(=O)COc1ccc(Cl)cc1
Standard InChI: InChI=1S/C18H18ClN3O2S/c1-18(2)22(16(23)12-24-15-10-8-13(19)9-11-15)21-17(25-18)20-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,20,21)
Standard InChI Key: MKCMZYJUSXAXSE-UHFFFAOYSA-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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Molecular Weight: 375.88 | Molecular Weight (Monoisotopic): 375.0808 | AlogP: 4.41 | #Rotatable Bonds: 4 |
Polar Surface Area: 53.93 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 13.62 | CX Basic pKa: | CX LogP: 4.46 | CX LogD: 4.46 |
Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.86 | Np Likeness Score: -1.26 |
1. KHAN MH, BANO Q, GIRI S, NIZAMUDDIN. (1994) Biological Activity of Some 2-Arylamino-4-aryloxyacetyl-2-1, 3, 4-thiadiazolidine Derivatives, 19 (4): [10.1584/jpestics.19.4_305] |
Source(1):