2-[4-(3,5-Bis-cyclopropylmethoxy-phenyl)-6-methoxy-2-morpholin-4-yl-quinazolin-7-yloxy]-ethanol

ID: ALA98730

PubChem CID: 44329668

Max Phase: Preclinical

Molecular Formula: C29H35N3O6

Molecular Weight: 521.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(-c3cc(OCC4CC4)cc(OCC4CC4)c3)nc(N3CCOCC3)nc2cc1OCCO

Standard InChI:  InChI=1S/C29H35N3O6/c1-34-26-15-24-25(16-27(26)36-11-8-33)30-29(32-6-9-35-10-7-32)31-28(24)21-12-22(37-17-19-2-3-19)14-23(13-21)38-18-20-4-5-20/h12-16,19-20,33H,2-11,17-18H2,1H3

Standard InChI Key:  MVGFOISECUJJPH-UHFFFAOYSA-N

Molfile:  

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    4.8875   -6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5875   -2.9542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA98730

   2-[4-[3,5-Bis(cyclopropylmethoxy)phenyl]-6-methoxy-2-morpholin-4-ylquinazolin-7-yl]oxyethanol

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: 521.61

Molecular Weight (Monoisotopic): 521.2526

AlogP: 4.09

#Rotatable Bonds: 12

Polar Surface Area: 95.40

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.13

CX LogP: 4.27

CX LogD: 4.27

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.38

Np Likeness Score: -0.76

References

1. Charpiot B, Brun J, Donze I, Naef R, Stefani M, Mueller T..  (1998)  Quinazolines: combined type 3 and 4 phosphodiesterase inhibitors.,  8  (20): [PMID:9873643] [10.1016/s0960-894x(98)00508-3]

Source

Source(1):

• Scientific Literature