N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-6-(4-(3-(1-(2-(biphenyl-4-yl)acetyl)piperidin-4-yl)propyl)piperidin-1-yl)nicotinamide

ID: ALA2418934

PubChem CID: 73349156

Max Phase: Preclinical

Molecular Formula: C37H47N5O4

Molecular Weight: 625.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(O)C(NC(=O)c1ccc(N2CCC(CCCC3CCN(C(=O)Cc4ccc(-c5ccccc5)cc4)CC3)CC2)nc1)C(N)=O

Standard InChI:  InChI=1S/C37H47N5O4/c1-26(43)35(36(38)45)40-37(46)32-14-15-33(39-25-32)41-20-16-27(17-21-41)6-5-7-28-18-22-42(23-19-28)34(44)24-29-10-12-31(13-11-29)30-8-3-2-4-9-30/h2-4,8-15,25-28,35,43H,5-7,16-24H2,1H3,(H2,38,45)(H,40,46)

Standard InChI Key:  VWWKCCKKPVCFSR-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2418934

   N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-6-[4-[3-[1-[2-(4-phenylphenyl)acetyl]piperidin-4-yl]propyl]piperidin-1-yl]pyridine-3-carboxamide

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: 625.81

Molecular Weight (Monoisotopic): 625.3628

AlogP: 4.58

#Rotatable Bonds: 12

Polar Surface Area: 128.86

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.87

CX LogP: 4.30

CX LogD: 4.29

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.27

Np Likeness Score: -0.96

References

1. Norman DD, Ibezim A, Scott WE, White S, Parrill AL, Baker DL..  (2013)  Autotaxin inhibition: development and application of computational tools to identify site-selective lead compounds.,  21  (17): [PMID:23816044] [10.1016/j.bmc.2013.05.061]

Source

Source(1):

• Scientific Literature