Methyl 4-(4-Fluorophenyl)-4-methyl-2-(6-methylpyridazin-3-yl)-6-(morpholinomethyl)-1H-pyrimidine-5-carboxylate

ID: ALA4521446

PubChem CID: 155542769

Max Phase: Preclinical

Molecular Formula: C23H26FN5O3

Molecular Weight: 439.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)C1=C(CN2CCOCC2)NC(c2ccc(C)nn2)=NC1(C)c1ccc(F)cc1

Standard InChI:  InChI=1S/C23H26FN5O3/c1-15-4-9-18(28-27-15)21-25-19(14-29-10-12-32-13-11-29)20(22(30)31-3)23(2,26-21)16-5-7-17(24)8-6-16/h4-9H,10-14H2,1-3H3,(H,25,26)

Standard InChI Key:  WGHFFXBDRCEPQT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   13.0035  -11.3604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2975  -10.9424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8790  -10.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660  -11.3244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4652  -10.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4798  -10.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7801   -9.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7902   -8.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0651  -10.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3661   -9.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7539  -11.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7359  -12.1147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0246  -12.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0084  -13.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7055  -13.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4221  -13.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4361  -12.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 26  1  0
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 27 28  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 27 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4521446

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 439.49

Molecular Weight (Monoisotopic): 439.2020

AlogP: 1.95

#Rotatable Bonds: 5

Polar Surface Area: 88.94

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.98

CX LogP: 1.38

CX LogD: 1.38

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.71

Np Likeness Score: -1.20

References

1. Qiu Z, Lin X, Zhou M, Liu Y, Zhu W, Chen W, Zhang W, Guo L, Liu H, Wu G, Huang M, Jiang M, Xu Z, Zhou Z, Qin N, Ren S, Qiu H, Zhong S, Zhang Y, Zhang Y, Wu X, Shi L, Shen F, Mao Y, Zhou X, Yang W, Wu JZ, Yang G, Mayweg AV, Shen HC, Tang G..  (2016)  Design and Synthesis of Orally Bioavailable 4-Methyl Heteroaryldihydropyrimidine Based Hepatitis B Virus (HBV) Capsid Inhibitors.,  59  (16): [PMID:27458651] [10.1021/acs.jmedchem.6b00879]

Source

Source(1):

• Scientific Literature