ID: ALA2316083

Max Phase: Preclinical

Molecular Formula: C14H17N3O3

Molecular Weight: 275.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2cc(C(=O)N(C)CCO)n[nH]2)cc1

Standard InChI:  InChI=1S/C14H17N3O3/c1-17(7-8-18)14(19)13-9-12(15-16-13)10-3-5-11(20-2)6-4-10/h3-6,9,18H,7-8H2,1-2H3,(H,15,16)

Standard InChI Key:  VYZWNSLLFRSADL-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: 275.31

Molecular Weight (Monoisotopic): 275.1270

AlogP: 1.15

#Rotatable Bonds: 5

Polar Surface Area: 78.45

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.84

CX Basic pKa: 0.61

CX LogP: 0.68

CX LogD: 0.68

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.86

Np Likeness Score: -1.62

References

1. Chen Q, Tian W, Han G, Qi J, Zheng C, Zhou Y, Ding L, Zhao J, Zhu J, Lv J, Sheng C..  (2013)  Design and synthesis of novel benzoheterocyclic derivatives as human acrosin inhibitors by scaffold hopping.,  59  [PMID:23220646] [10.1016/j.ejmech.2012.11.005]

2. Tian W, Han G, Zhu J, Qi J, Chen Q, Zhao J, Zheng C, Zhang L, Zhou Y, Lv J..  (2013)  Synthesis and acrosin inhibitory activities of 5-phenyl-1H-pyrazole-3-carboxylic acid amide derivatives.,  23  (14): [PMID:23746472] [10.1016/j.bmcl.2013.05.031]

Source

Source(1):

• Scientific Literature