ID: ALA378763
Chembl Id: CHEMBL378763
Cas Number: 388630-36-2
PubChem CID: 9949799
Max Phase: Preclinical
Molecular Formula: C16H25N3O3S
Molecular Weight: 339.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC[C@H](CC1(C(=O)Nc2nnc(CC)s2)CCCC1)C(=O)O
Standard InChI: InChI=1S/C16H25N3O3S/c1-3-7-11(13(20)21)10-16(8-5-6-9-16)14(22)17-15-19-18-12(4-2)23-15/h11H,3-10H2,1-2H3,(H,20,21)(H,17,19,22)/t11-/m1/s1
Standard InChI Key: FWXXCSISWQQOGS-LLVKDONJSA-N
Alternative Forms:
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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 |
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| Molecular Weight: 339.46 | Molecular Weight (Monoisotopic): 339.1617 | AlogP: 3.49 | #Rotatable Bonds: 8 |
| Polar Surface Area: 92.18 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.19 | CX Basic pKa: ┄ | CX LogP: 3.72 | CX LogD: 0.15 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.76 | Np Likeness Score: -0.91 |
| 1. Pryde DC, Maw GN, Planken S, Platts MY, Sanderson V, Corless M, Stobie A, Barber CG, Russell R, Foster L, Barker L, Wayman C, Van Der Graaf P, Stacey P, Morren D, Kohl C, Beaumont K, Coggon S, Tute M.. (2006) Novel selective inhibitors of neutral endopeptidase for the treatment of female sexual arousal disorder. Synthesis and activity of functionalized glutaramides., 49 (14): [PMID:16821800] [10.1021/jm060133g] |
| 2. Pryde DC, Cook AS, Burring DJ, Jones LH, Foll S, Platts MY, Sanderson V, Corless M, Stobie A, Middleton DS, Foster L, Barker L, Van Der Graaf P, Stacey P, Kohl C, Coggon S, Beaumont K.. (2007) Novel selective inhibitors of neutral endopeptidase for the treatment of female sexual arousal disorder., 15 (1): [PMID:17070062] [10.1016/j.bmc.2006.10.002] |
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