ID: ALA331650

Max Phase: Preclinical

Molecular Formula: C18H18N2O3

Molecular Weight: 310.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N1N=C(c2ccc(O)cc2O)CC1c1ccccc1C

Standard InChI:  InChI=1S/C18H18N2O3/c1-11-5-3-4-6-14(11)17-10-16(19-20(17)12(2)21)15-8-7-13(22)9-18(15)23/h3-9,17,22-23H,10H2,1-2H3

Standard InChI Key:  SXSUDGOMXIPDMU-UHFFFAOYSA-N

Molecule Features

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

Properties

Molecular Weight: 310.35

Molecular Weight (Monoisotopic): 310.1317

AlogP: 3.10

#Rotatable Bonds: 2

Polar Surface Area: 73.13

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.55

CX Basic pKa: 0.79

CX LogP: 2.81

CX LogD: 2.78

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.89

Np Likeness Score: -0.49

References

1. Manna F, Chimenti F, Bolasco A, Secci D, Bizzarri B, Befani O, Turini P, Mondovi B, Alcaro S, Tafi A..  (2002)  Inhibition of amine oxidases activity by 1-acetyl-3,5-diphenyl-4,5-dihydro-(1H)-pyrazole derivatives.,  12  (24): [PMID:12443791] [10.1016/s0960-894x(02)00699-6]

Source

Source(1):

• Scientific Literature