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ID: ALA4217712
Chembl Id: CHEMBL4217712
PubChem CID: 118478933
Max Phase: Preclinical
Molecular Formula: C24H25F2N5O3S
Molecular Weight: 501.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(S(C)(=O)=O)ccc2N2CCC(F)(F)CC2)C3)ccn1
Standard InChI: InChI=1S/C24H25F2N5O3S/c1-16-11-18(5-8-27-16)31-14-17-13-30(15-21(17)28-31)23(32)20-12-19(35(2,33)34)3-4-22(20)29-9-6-24(25,26)7-10-29/h3-5,8,11-12,14H,6-7,9-10,13,15H2,1-2H3
Standard InChI Key: UVGRMAGENRJKRM-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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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 501.56 | Molecular Weight (Monoisotopic): 501.1646 | AlogP: 3.37 | #Rotatable Bonds: 4 |
Polar Surface Area: 88.40 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
#RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: ┄ | CX Basic pKa: 7.76 | CX LogP: 1.85 | CX LogD: 1.36 |
Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.54 | Np Likeness Score: -1.69 |
1. Santora VJ, Almos TA, Barido R, Basinger J, Bellows CL, Bookser BC, Breitenbucher JG, Broadbent NJ, Cabebe C, Chai CK, Chen M, Chow S, Chung M, Crickard L, Danks AM, Freestone GC, Gitnick D, Gupta V, Hoffmaster C, Hudson AR, Kaplan AP, Kennedy MR, Lee D, Limberis J, Ly K, Mak CC, Masatsugu B, Morse AC, Na J, Neul D, Nikpur J, Peters M, Petroski RE, Renick J, Sebring K, Sevidal S, Tabatabaei A, Wen J, Yan Y, Yoder ZW, Zook D.. (2018) Design and Synthesis of Novel and Selective Glycine Transporter-1 (GlyT1) Inhibitors with Memory Enhancing Properties., 61 (14): [PMID:29886732] [10.1021/acs.jmedchem.8b00372] |
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