ID: ALA146997

Max Phase: Preclinical

Molecular Formula: C25H43N5O

Molecular Weight: 429.65

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C25H43N5O/c1-2-24(31)30(18-11-6-4-3-5-10-17-28-25(26)27)23-15-20-29(21-16-23)19-14-22-12-8-7-9-13-22/h7-9,12-13,23H,2-6,10-11,14-21H2,1H3,(H4,26,27,28)

Standard InChI Key:  ZZQJYQGXZYPGPW-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: 429.65

Molecular Weight (Monoisotopic): 429.3468

AlogP: 3.76

#Rotatable Bonds: 14

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: 12.25

CX LogP: 3.38

CX LogD: -0.49

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.24

Np Likeness Score: -0.92

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]

2. Morphy R, Rankovic Z..  (2005)  Designed multiple ligands. An emerging drug discovery paradigm.,  48  (21): [PMID:16220969] [10.1021/jm058225d]

Source

Source(1):

• Scientific Literature