ID: ALA3126676

Max Phase: Preclinical

Molecular Formula: C30H34N4O3

Molecular Weight: 498.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1c(C(=O)N[C@H]2CCCC[C@@H]2O)cc(CN2CCC(C#N)(c3ccccn3)CC2)c2ccccc12

Standard InChI:  InChI=1S/C30H34N4O3/c1-37-28-23-9-3-2-8-22(23)21(18-24(28)29(36)33-25-10-4-5-11-26(25)35)19-34-16-13-30(20-31,14-17-34)27-12-6-7-15-32-27/h2-3,6-9,12,15,18,25-26,35H,4-5,10-11,13-14,16-17,19H2,1H3,(H,33,36)/t25-,26-/m0/s1

Standard InChI Key:  OQRQUUPWUGLIMP-UIOOFZCWSA-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: 498.63

Molecular Weight (Monoisotopic): 498.2631

AlogP: 4.33

#Rotatable Bonds: 6

Polar Surface Area: 98.48

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.57

CX LogP: 3.53

CX LogD: 3.14

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.52

Np Likeness Score: -0.61

References

1. Kuduk SD, Di Marco CN, Saffold JR, Ray WJ, Ma L, Wittmann M, Koeplinger KA, Thompson CD, Hartman GD, Bilodeau MT, Beshore DC..  (2014)  Identification of a methoxynaphthalene scaffold as a core replacement in quinolizidinone amide M(1) positive allosteric modulators.,  24  (5): [PMID:24485781] [10.1016/j.bmcl.2014.01.012]

Source

Source(1):

• Scientific Literature