ID: ALA3287613

Max Phase: Preclinical

Molecular Formula: C22H24FN3O

Molecular Weight: 365.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N[C@@H]1CCCC[C@@H]1NCc1c[nH]c2ccccc12)c1ccc(F)cc1

Standard InChI:  InChI=1S/C22H24FN3O/c23-17-11-9-15(10-12-17)22(27)26-21-8-4-3-7-20(21)25-14-16-13-24-19-6-2-1-5-18(16)19/h1-2,5-6,9-13,20-21,24-25H,3-4,7-8,14H2,(H,26,27)/t20-,21+/m0/s1

Standard InChI Key:  KCYOCCOLGUUYQZ-LEWJYISDSA-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: 365.45

Molecular Weight (Monoisotopic): 365.1903

AlogP: 4.14

#Rotatable Bonds: 5

Polar Surface Area: 56.92

Molecular Species: BASE

HBA: 2

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.23

CX LogP: 4.06

CX LogD: 2.25

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.64

Np Likeness Score: -0.90

References

1. Li D, Wu Z, Yu Y, Ball RG, Guo L, Sherer E, He S, Hong Q, Lai Z, Qi H, Truong Q, Yang DX, Chicchi GG, Tsao KL, Trusca D, Trujillo M, Pachanski M, Eiermann GJ, Howard AD, Zhou YP, Zhang BB, Nargund RP, Hagmann WK..  (2014)  Diamine Derivatives as Novel Small-Molecule, Potent, and Subtype-Selective Somatostatin SST3 Receptor Agonists.,  5  (6): [PMID:24944745] [10.1021/ml500079u]

Source

Source(1):

• Scientific Literature