(S)-3-(3-methoxy-4-(4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl)benzamido)-2-(phenylsulfonamido)propanoic acid

ID: ALA1083695

Cas Number: 247034-73-7

PubChem CID: 10281105

Max Phase: Preclinical

Molecular Formula: C26H34N6O6S

Molecular Weight: 558.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)NC[C@H](NS(=O)(=O)c2ccccc2)C(=O)O)ccc1N1CCC(NC2=NCCCN2)CC1

Standard InChI:  InChI=1S/C26H34N6O6S/c1-38-23-16-18(8-9-22(23)32-14-10-19(11-15-32)30-26-27-12-5-13-28-26)24(33)29-17-21(25(34)35)31-39(36,37)20-6-3-2-4-7-20/h2-4,6-9,16,19,21,31H,5,10-15,17H2,1H3,(H,29,33)(H,34,35)(H2,27,28,30)/t21-/m0/s1

Standard InChI Key:  YYKYFRLZWKUEIZ-NRFANRHFSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1083695

   (S)-3-(3-Methoxy-4-(4-((1,4,5,6-tetrahydropyrimidin-2-yl)amino)piperidin-1-yl)benzamido)-2-(phenylsulfonamido)propanoic acid

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: 558.66

Molecular Weight (Monoisotopic): 558.2261

AlogP: 0.76

#Rotatable Bonds: 10

Polar Surface Area: 161.46

Molecular Species: ZWITTERION

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.87

CX Basic pKa: 11.78

CX LogP: -1.06

CX LogD: -1.06

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.28

Np Likeness Score: -0.99

References

1. Allen JG, Fotsch C, Babij P..  (2010)  Emerging targets in osteoporosis disease modification.,  53  (11): [PMID:20218623] [10.1021/jm9018756]

2. Ishikawa M, Hashimoto Y..  (2011)  Improvement in aqueous solubility in small molecule drug discovery programs by disruption of molecular planarity and symmetry.,  54  (6): [PMID:21344906] [10.1021/jm101356p]

Source

Source(1):

• Scientific Literature