ID: ALA4454232

Max Phase: Preclinical

Molecular Formula: C26H45N5O2

Molecular Weight: 459.68

Molecule Type: Unknown

Representations

Canonical SMILES:  NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1

Standard InChI:  InChI=1S/C26H45N5O2/c27-15-9-18-28-16-7-8-17-29-19-10-20-30-26(33)24(21-22-11-3-1-4-12-22)31-25(32)23-13-5-2-6-14-23/h2,5-6,13-14,22,24,28-29H,1,3-4,7-12,15-21,27H2,(H,30,33)(H,31,32)/t24-/m0/s1

Standard InChI Key:  NBNDFLJNAYAZMD-DEOSSOPVSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 459.68

Molecular Weight (Monoisotopic): 459.3573

AlogP: 2.57

#Rotatable Bonds: 17

Polar Surface Area: 108.28

Molecular Species: BASE

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.79

CX LogP: 1.81

CX LogD: -4.70

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.23

Np Likeness Score: -0.23

References

1. Kachel HS, Franzyk H, Mellor IR..  (2019)  Philanthotoxin Analogues That Selectively Inhibit Ganglionic Nicotinic Acetylcholine Receptors with Exceptional Potency.,  62  (13): [PMID:31244109] [10.1021/acs.jmedchem.9b00519]

Source

Source(1):

• Scientific Literature