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ID: ALA3758305
PubChem CID: 127026166
Max Phase: Preclinical
Molecular Formula: C21H15FN2O4
Molecular Weight: 378.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(C)c3C2=O)cc1F
Standard InChI: InChI=1S/C21H15FN2O4/c1-11-4-3-5-14-17(11)21(27)24(20(14)26)13-6-7-16(15(22)10-13)23-19(25)18-12(2)8-9-28-18/h3-10H,1-2H3,(H,23,25)
Standard InChI Key: HGRRBZCKZYRNEW-UHFFFAOYSA-N
Molfile:
RDKit 2D 28 31 0 0 0 0 0 0 0 0999 V2000 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5889 0.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0896 0.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9234 1.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4199 1.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0791 -0.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2418 -1.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7453 -1.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0825 2.3453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0907 -2.3426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5766 -0.2801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4125 0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9100 0.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8833 2.0434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8510 2.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2425 1.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1397 -0.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6847 -0.4031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5524 3.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7691 -2.5027 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9991 2.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 6 2 0 5 4 2 0 4 1 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 8 10 1 0 9 16 2 0 7 17 2 0 13 18 1 0 18 19 1 0 19 20 1 0 19 21 2 0 20 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 20 1 0 22 26 1 0 14 27 1 0 4 28 1 0 M END
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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 |
Molecular Weight: 378.36 | Molecular Weight (Monoisotopic): 378.1016 | AlogP: 4.09 | #Rotatable Bonds: 3 |
Polar Surface Area: 79.62 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 13.26 | CX Basic pKa: ┄ | CX LogP: 3.90 | CX LogD: 3.90 |
Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.70 | Np Likeness Score: -1.54 |
1. Garcia-Barrantes PM, Cho HP, Metts AM, Blobaum AL, Niswender CM, Conn PJ, Lindsley CW.. (2016) Lead optimization of the VU0486321 series of mGlu(1) PAMs. Part 2: SAR of alternative 3-methyl heterocycles and progress towards an in vivo tool., 26 (3): [PMID:26778256] [10.1016/j.bmcl.2015.12.104] |
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