2-(benzo[d]oxazol-2-ylamino)-4-(2-chlorophenyl)-N-(4-(hydroxymethyl)phenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide

ID: ALA5076126

PubChem CID: 73336273

Max Phase: Preclinical

Molecular Formula: C26H22ClN5O3

Molecular Weight: 487.95

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=C(C(=O)Nc2ccc(CO)cc2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1

Standard InChI:  InChI=1S/C26H22ClN5O3/c1-15-22(24(34)29-17-12-10-16(14-33)11-13-17)23(18-6-2-3-7-19(18)27)31-25(28-15)32-26-30-20-8-4-5-9-21(20)35-26/h2-13,23,33H,14H2,1H3,(H,29,34)(H2,28,30,31,32)

Standard InChI Key:  LFGBVHXCDRABFL-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5076126

   2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-N-[4-(hydroxymethyl)phenyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide

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: 487.95

Molecular Weight (Monoisotopic): 487.1411

AlogP: 5.00

#Rotatable Bonds: 5

Polar Surface Area: 111.78

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.60

CX Basic pKa: 4.17

CX LogP: 4.17

CX LogD: 4.17

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.32

Np Likeness Score: -0.95

References

1.  (2021)  Galactokinase inhibitors, 

2. Liu L, Tang M, Pragani R, Whitby FG, Zhang YQ, Balakrishnan B, Fang Y, Karavadhi S, Tao D, LeClair CA, Hall MD, Marugan JJ, Boxer M, Shen M, Hill CP, Lai K, Patnaik S..  (2021)  Structure-Based Optimization of Small Molecule Human Galactokinase Inhibitors.,  64  (18.0): [PMID:34491744] [10.1021/acs.jmedchem.1c00945]

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data