{9-[3-(2-methoxy-phenoxy)-benzyl]-3,9-diaza-spiro[5.5]undec-3-yl}-(1-oxy-pyridin-2-yl)-methanone

ID: ALA411651

PubChem CID: 11842667

Max Phase: Preclinical

Molecular Formula: C29H33N3O4

Molecular Weight: 487.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1Oc1cccc(CN2CCC3(CC2)CCN(C(=O)c2cccc[n+]2[O-])CC3)c1

Standard InChI:  InChI=1S/C29H33N3O4/c1-35-26-10-2-3-11-27(26)36-24-8-6-7-23(21-24)22-30-17-12-29(13-18-30)14-19-31(20-15-29)28(33)25-9-4-5-16-32(25)34/h2-11,16,21H,12-15,17-20,22H2,1H3

Standard InChI Key:  SELXSHINISBLTM-UHFFFAOYSA-N

Molfile:  

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M  CHG  2  25   1  36  -1
M  END

Alternative Forms

1. Parent:

   

   ALA411651

   [9-[[3-(2-Methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone

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

Calculated Properties

Molecular Weight: 487.60

Molecular Weight (Monoisotopic): 487.2471

AlogP: 4.64

#Rotatable Bonds: 6

Polar Surface Area: 68.95

Molecular Species: BASE

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.89

CX LogP: 2.98

CX LogD: 1.48

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.37

Np Likeness Score: -0.95

References

1. Shamovsky I, Connolly S, David L, Ivanova S, Nordén B, Springthorpe B, Urbahns K..  (2008)  Overcoming undesirable HERG potency of chemokine receptor antagonists using baseline lipophilicity relationships.,  51  (5): [PMID:18257512] [10.1021/jm070543k]

Source

Source(1):

• Scientific Literature