2-[4-(6,7-Diethoxy-2,3-bis-hydroxymethyl-naphthalen-1-yl)-pyridin-2-yl]-4-pyridin-3-yl-2H-phthalazin-1-one hydrochloride

ID: ALA557593

PubChem CID: 6918355

Max Phase: Preclinical

Molecular Formula: C34H31ClN4O5

Molecular Weight: 574.64

Molecule Type: Small molecule

Names and Identifiers

Synonyms: T-2585.HCl | T-2585.HCl|CHEMBL557593|SCHEMBL159328

Canonical SMILES:  CCOc1cc2cc(CO)c(CO)c(-c3ccnc(-n4nc(-c5cccnc5)c5ccccc5c4=O)c3)c2cc1OCC.Cl

Standard InChI:  InChI=1S/C34H30N4O5.ClH/c1-3-42-29-15-23-14-24(19-39)28(20-40)32(27(23)17-30(29)43-4-2)21-11-13-36-31(16-21)38-34(41)26-10-6-5-9-25(26)33(37-38)22-8-7-12-35-18-22;/h5-18,39-40H,3-4,19-20H2,1-2H3;1H

Standard InChI Key:  FGOKXANRQGVLTL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

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: 574.64

Molecular Weight (Monoisotopic): 574.2216

AlogP: 5.44

#Rotatable Bonds: 9

Polar Surface Area: 119.59

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.19

CX LogP: 4.28

CX LogD: 4.28

Aromatic Rings: 6

Heavy Atoms: 43

QED Weighted: 0.23

Np Likeness Score: -0.55

References

1. Ukita T, Sugahara M, Terakawa Y, Kuroda T, Wada K, Nakata A, Ohmachi Y, Kikkawa H, Ikezawa K, Naito K..  (1999)  Novel, potent, and selective phosphodiesterase-4 inhibitors as antiasthmatic agents: synthesis and biological activities of a series of 1-pyridylnaphthalene derivatives.,  42  (6): [PMID:10090791] [10.1021/jm980314l]

Source

Source(1):

• Scientific Literature