My Cart
You have no items in your shopping cart.
ID: ALA18643
PubChem CID: 44272275
Max Phase: Preclinical
Molecular Formula: C19H17Cl2NO3
Molecular Weight: 378.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)c1cc(OCCCC#N)ccc1OCc1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C19H17Cl2NO3/c1-13(23)16-11-15(24-9-3-2-8-22)5-7-19(16)25-12-14-4-6-17(20)18(21)10-14/h4-7,10-11H,2-3,9,12H2,1H3
Standard InChI Key: LJCFJHVECVSISY-UHFFFAOYSA-N
Molfile:
RDKit 2D 25 26 0 0 0 0 0 0 0 0999 V2000 4.4667 -3.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7917 -2.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 -4.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 -3.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9667 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2875 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2625 -4.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 -2.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5250 -5.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7875 -4.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7292 -4.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 -2.6042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 -3.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 -4.0292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6125 -4.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3500 -5.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5542 -4.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1417 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -3.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9417 -3.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7667 -3.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 3 0 3 1 1 0 4 1 1 0 5 10 1 0 6 22 1 0 7 1 2 0 8 13 1 0 9 3 1 0 10 14 2 0 11 4 2 0 12 3 2 0 13 19 2 0 14 17 1 0 15 7 1 0 16 5 1 0 17 9 1 0 18 8 1 0 19 14 1 0 20 15 2 0 21 15 1 0 22 25 1 0 23 4 1 0 24 21 1 0 25 24 1 0 12 20 1 0 5 8 2 0 M END
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
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: 378.26 | Molecular Weight (Monoisotopic): 377.0585 | AlogP: 5.46 | #Rotatable Bonds: 8 |
Polar Surface Area: 59.32 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
#RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.21 | CX LogD: 4.21 |
Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.45 | Np Likeness Score: -1.02 |
1. Arvanitis AG, Scholfield EL, Grigoriadis D, Heytler PG, Bowdle J, Chorvat RJ. (1996) Alkylbenzyl ethers of hydroquinones as monoamine oxidase B inhibitors, 6 (2): [10.1016/0960-894X(95)00561-7] |
Source(1):