4-(3,5-Bis-cyclopropylmethoxy-phenyl)-7-cyclopropylmethoxy-2-ethyl-6-methoxy-quinazoline

ID: ALA97866

PubChem CID: 44329613

Max Phase: Preclinical

Molecular Formula: C29H34N2O4

Molecular Weight: 474.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1nc(-c2cc(OCC3CC3)cc(OCC3CC3)c2)c2cc(OC)c(OCC3CC3)cc2n1

Standard InChI:  InChI=1S/C29H34N2O4/c1-3-28-30-25-14-27(35-17-20-8-9-20)26(32-2)13-24(25)29(31-28)21-10-22(33-15-18-4-5-18)12-23(11-21)34-16-19-6-7-19/h10-14,18-20H,3-9,15-17H2,1-2H3

Standard InChI Key:  HWOQSAIEJDCARY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    3.7417   -6.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0292   -6.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3125   -4.3042    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:

   

   ALA97866

   4-(3,5-Bis-cyclopropylmethoxy-phenyl)-7-cyclopropylmethoxy-2-ethyl-6-methoxy-quinazoline

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: 474.60

Molecular Weight (Monoisotopic): 474.2519

AlogP: 6.23

#Rotatable Bonds: 12

Polar Surface Area: 62.70

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.38

CX LogP: 6.11

CX LogD: 6.11

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.31

Np Likeness Score: -0.62

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