ID: ALA3337865

Max Phase: Preclinical

Molecular Formula: C38H44N4

Molecular Weight: 556.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@@H]1CN2CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@@H]8N(CC[C@@]89c8ccccc8N(/C=C(/[C@H]1C[C@H]23)[C@H]54)[C@@H]69)C[C@H]7CC

Standard InChI:  InChI=1S/C38H44N4/c1-3-23-19-39-15-13-37-29-9-5-8-12-32(29)42-22-28-26-18-34-38(14-16-40(34)20-24(26)4-2)30-10-6-7-11-31(30)41(36(28)38)21-27(35(37)42)25(23)17-33(37)39/h5-12,21-26,33-36H,3-4,13-20H2,1-2H3/b27-21-,28-22-/t23-,24-,25+,26+,33+,34+,35+,36+,37-,38-/m1/s1

Standard InChI Key:  KBVQIFPNHGTIQV-NILLWRJDSA-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: 556.80

Molecular Weight (Monoisotopic): 556.3566

AlogP: 6.29

#Rotatable Bonds: 2

Polar Surface Area: 12.96

Molecular Species: BASE

HBA: 4

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 11.06

CX LogP: 5.81

CX LogD: -0.44

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.43

Np Likeness Score: 1.04

References

1. Zlotos DP, Tränkle C, Holzgrabe U, Gündisch D, Jensen AA..  (2014)  Semisynthetic analogues of toxiferine I and their pharmacological properties at α7 nAChRs, muscle-type nAChRs, and the allosteric binding site of muscarinic M2 receptors.,  77  (9): [PMID:25192059] [10.1021/np500259j]

Source

Source(1):

• Scientific Literature