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4-(naphthalen-1-ylmethylsulfonyl)benzonitrile
ID: ALA4593542
PubChem CID: 121371227
Max Phase: Preclinical
Molecular Formula: C18H13NO2S
Molecular Weight: 307.37
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: N#Cc1ccc(S(=O)(=O)Cc2cccc3ccccc23)cc1
Standard InChI: InChI=1S/C18H13NO2S/c19-12-14-8-10-17(11-9-14)22(20,21)13-16-6-3-5-15-4-1-2-7-18(15)16/h1-11H,13H2
Standard InChI Key: GSKWIPOSZIXXSX-UHFFFAOYSA-N
Molfile:
RDKit 2D
22 24 0 0 0 0 0 0 0 0999 V2000
16.8886 -18.2919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4842 -19.0018 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
17.3012 -18.9971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6515 -16.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6503 -17.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3584 -17.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3566 -16.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0652 -16.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0659 -17.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7745 -17.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4827 -17.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4780 -16.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7689 -16.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7762 -18.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4897 -19.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7843 -20.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7894 -21.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5003 -21.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2076 -21.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1990 -20.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5069 -22.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5134 -23.0861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 2 0
4 5 2 0
5 6 1 0
6 9 2 0
8 7 2 0
7 4 1 0
8 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 8 1 0
10 14 1 0
14 2 1 0
2 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 15 1 0
18 21 1 0
21 22 3 0
M END
Associated Targets(Human)
Molecule Features
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 |
Calculated Properties
Molecular Weight: 307.37 | Molecular Weight (Monoisotopic): 307.0667 | AlogP: 3.69 | #Rotatable Bonds: 3 |
Polar Surface Area: 57.93 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.54 | CX LogD: 3.54 |
Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.74 | Np Likeness Score: -1.53 |
References
1. (2016) Compositions and methods relating to inhibiting serine hyrdoxymethyltransferase 2 activity, |