ID: ALA147569

Max Phase: Preclinical

Molecular Formula: C29H51N5O

Molecular Weight: 485.76

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C29H51N5O/c1-2-28(35)34(22-15-10-8-6-4-3-5-7-9-14-21-32-29(30)31)27-19-24-33(25-20-27)23-18-26-16-12-11-13-17-26/h11-13,16-17,27H,2-10,14-15,18-25H2,1H3,(H4,30,31,32)

Standard InChI Key:  VVEBDJNZNHXLME-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: 485.76

Molecular Weight (Monoisotopic): 485.4094

AlogP: 5.32

#Rotatable Bonds: 18

Polar Surface Area: 85.45

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 12.27

CX LogP: 5.16

CX LogD: 1.29

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.15

Np Likeness Score: -0.81

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