ID: ALA147044

Max Phase: Preclinical

Molecular Formula: C23H39N5O

Molecular Weight: 401.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(=O)N(CCCCCCNC(=N)N)C1CCN(CCc2ccccc2)CC1

Standard InChI:  InChI=1S/C23H39N5O/c1-2-22(29)28(16-9-4-3-8-15-26-23(24)25)21-13-18-27(19-14-21)17-12-20-10-6-5-7-11-20/h5-7,10-11,21H,2-4,8-9,12-19H2,1H3,(H4,24,25,26)

Standard InChI Key:  DFIQEYNYBQJLCL-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: 401.60

Molecular Weight (Monoisotopic): 401.3155

AlogP: 2.98

#Rotatable Bonds: 12

Polar Surface Area: 85.45

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 12.04

CX LogP: 2.49

CX LogD: -1.38

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.29

Np Likeness Score: -0.98

References

1. Dardonville C, Jagerovic N, Callado LF, Callado LF, Meana JJ..  (2004)  Fentanyl derivatives bearing aliphatic alkaneguanidinium moieties: a new series of hybrid molecules with significant binding affinity for mu-opioid receptors and I2-imidazoline binding sites.,  14  (2): [PMID:14698188] [10.1016/j.bmcl.2003.10.048]

Source

Source(1):

• Scientific Literature