ID: ALA3421844

Max Phase: Preclinical

Molecular Formula: C16H18FN3O2

Molecular Weight: 303.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(NC(=O)[C@H]1[C@@H]2CNC[C@@H]21)c1noc2c(F)cccc12

Standard InChI:  InChI=1S/C16H18FN3O2/c1-16(2,19-15(21)12-9-6-18-7-10(9)12)14-8-4-3-5-11(17)13(8)22-20-14/h3-5,9-10,12,18H,6-7H2,1-2H3,(H,19,21)/t9-,10+,12+

Standard InChI Key:  WAEYURGKDVTCPM-IAZYJMLFSA-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: 303.34

Molecular Weight (Monoisotopic): 303.1383

AlogP: 1.78

#Rotatable Bonds: 3

Polar Surface Area: 67.16

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.57

CX Basic pKa: 10.94

CX LogP: 0.87

CX LogD: -2.06

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.91

Np Likeness Score: -0.75

References

1. Abdel-Magid AF..  (2015)  Treating pain with somatostatin receptor subtype 4 agonists.,  6  (2): [PMID:25699156] [10.1021/ml500538a]

Source

Source(1):

• Scientific Literature