ID: ALA2114412

Max Phase: Preclinical

Molecular Formula: C20H25N3O7

Molecular Weight: 303.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1C(=O)NC(=O)N[C@H]1CN2CCC1CC2.O=C(O)/C=C/C(=O)O

Standard InChI:  InChI=1S/C16H21N3O3.C4H4O4/c1-22-14-5-3-2-4-12(14)15(20)18-16(21)17-13-10-19-8-6-11(13)7-9-19;5-3(6)1-2-4(7)8/h2-5,11,13H,6-10H2,1H3,(H2,17,18,20,21);1-2H,(H,5,6)(H,7,8)/b;2-1+/t13-;/m0./s1

Standard InChI Key:  BSJPEVJQGCGHHE-QDSMGTAFSA-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: 303.36

Molecular Weight (Monoisotopic): 303.1583

AlogP: 1.23

#Rotatable Bonds: 3

Polar Surface Area: 70.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.24

CX Basic pKa: 8.07

CX LogP: 0.92

CX LogD: 0.16

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.88

Np Likeness Score: -0.85

References

1. Bradley G, Ward TJ, White JC, Coleman J, Taylor A, Rhodes KF..  (1992)  Novel antagonists of the 5-HT3 receptor. Synthesis and structure-activity relationships of (2-alkoxybenzoyl)ureas.,  35  (9): [PMID:1578478] [10.1021/jm00087a003]

Source

Source(1):

• Scientific Literature